CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198387_p7 (2541309)

Formula C₆₀H₆₁Cl₂F₅N₉O₇

MW 1186.1

InChIKey RNIJLXCNROLXFF-DZWLWMRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 144

Number_Heavy_Atoms 83

Number_Rings 8

Number_Bonds 151

Rotat_Bonds 23

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 9.09

logP 11.269

PSA 211.22

MR 316.909

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.33932

PM7_Total_Energy_ev -14791.1635

PM7_Electronic_Energy_ev -232625.91244

PM7_Dipole_Debye 21.29004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 833.39

PM7_COSMO_Volue_cubic_ang 1376.42

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -7.023

PM7_Electronigativity_ev 7.023

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 7.0240001424095695

OPENEYE_Name ~{N}-[5-[4-[2-[2-[[4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)NCCOCCNC(=O)c3ccc(cc3)c4ccc(c(c4)NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)N6CC[NH+](CC6)C)c7cccc(c7F)Cl)c8ccc(cc8F)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCCOCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C

InChI 1/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/p+1/fC60H61Cl2F5N9O7/h69-73,75H/q+1

InChI_3D 1S/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/p+1/t49-,51-,53+,59-/m0/s1

AuxInfo 1/1/N:49,50,51,52,53,2,9,13,3,4,6,7,8,5,14,10,12,11,55,56,43,44,41,42,57,58,15,16,17,32,54,33,1,18,20,19,21,30,22,34,23,35,31,28,25,26,24,27,47,36,45,29,46,37,38,39,40,60,48,59,82,83,77,78,79,80,81,61,68,69,62,67,66,63,65,64,70,71,72,73,74,75,76/E:(1,2,3)(9,10)(11,12)(21,22)(23,24)(65,66,67)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;;d2;;d5;d8;s2;d10;;;;s3d4;s5d15s18;s6d7;s8d16;s9;s10;s11;s12;s15d24;s16d25;s17d23;d22;s14d17;d13s29;;;d33;d32s34;s32;s20;s21;s34;;;;s41;s42;s22;s40s45;;s1s23s45s47;;;;;;s47;;;s55;s56;s35;s49s50s51s54;t1;s33s36;s46s47;s24s41s42;s43s44s52;s26s39;s25s40;s37s55;s38s56;d36;d37;d38;d39;d40;s27s53;s57s58;s28;s29;s59;s59;s59;s30;s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s33;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s62;s63;s66;s67;s68;s69;s65;/rC:13.3328,-11.959,0;14.873,-9.7046,0;5.8556,-3.3887,0;4.1206,-3.3887,0;5.8534,-1.3899,0;5.8556,-4.3939,0;4.1206,-4.3939,0;12.7816,-6.9029,0;13.9248,-10.0222,0;13.1008,-14.7878,0;5.8578,-.3899,0;12.786,-7.9029,0;15.6242,-10.3727,0;13.6961,-15.5978,0;4.1183,-1.3873,0;11.0465,-6.9055,0;15.0942,-14.5704,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;11.9163,-6.4016,0;13.72,-11.0011,0;13.5053,-13.8732,0;4.988,.1139,0;11.9162,-8.4068,0;4.1138,-.3822,0;11.042,-7.9106,0;14.499,-13.7604,0;14.4711,-11.6691,0;14.6958,-15.4932,0;15.427,-11.3583,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-6.6516,0;11.9163,-4.6516,0;2.3818,-.3797,0;11.0568,-9.9106,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;12.0582,-11.5496,0;11.0645,-11.6605,0;11.7289,-13.1378,0;12.469,-12.463,0;9.9774,-15.5734,0;11.3731,-15.3454,0;9.7494,-14.1777,0;4.3636,4.6417,0;9.31,-7.9131,0;11.1451,-13.9497,0;6.7201,-6.6516,0;10.1842,-4.6516,0;7.5862,-6.1516,0;9.3182,-5.1516,0;0,-1,0;10.5612,-14.7615,0;14.1965,-11.455,0;0,2.0104,0;10.8568,-12.6392,0;4.9957,1.8639,0;5.0045,3.8741,0;3.2485,.119,0;11.9206,-9.4068,0;5.8541,-7.1516,0;11.0503,-4.1516,0;-1.735,2.0001,0;4.1221,-7.1516,0;12.7823,-4.1516,0;2.3803,-1.3797,0;10.1885,-9.4144,0;10.1767,-8.4119,0;8.4522,-5.6516,0;14.8994,-12.8441,0;14.2663,-12.6479,0;1,-1,0;-1,-1,0;0,-2,0;15.2879,-16.2991,0;16.1742,-12.0229,0;14.9733,-9.2148,0;6.2882,-3.1381,0;3.6879,-3.1381,0;6.2861,-1.6406,0;6.2893,-4.6426,0;3.6868,-4.6426,0;13.2143,-6.6523,0;13.5512,-9.69,0;12.6038,-14.842,0;6.2915,-.1412,0;13.2197,-8.1516,0;16.0983,-10.2138,0;13.4938,-16.0551,0;3.6857,-1.638,0;10.6139,-6.6548,0;15.591,-14.514,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;11.9516,-11.0612,0;10.5671,-11.6095,0;12.1023,-13.4703,0;9.5714,-15.2815,0;10.3833,-15.8653,0;9.6855,-15.9793,0;11.0812,-15.7513,0;11.665,-14.9394,0;11.779,-15.6373,0;10.0413,-13.7718,0;9.4574,-14.5836,0;9.3434,-13.8858,0;4.7475,4.9622,0;3.9798,4.3213,0;4.0432,5.0256,0;9.5593,-7.4797,0;9.0606,-8.3465,0;8.8766,-7.6637,0;11.551,-14.2416,0;10.7391,-13.6577,0;6.4701,-6.2186,0;6.9701,-7.0846,0;10.4342,-5.0846,0;9.9342,-4.2186,0;7.8362,-6.5846,0;7.3362,-5.7186,0;9.0682,-4.7186,0;9.5682,-5.5846,0;0,2.5104,0;10.4005,-12.8436,0;3.2492,.619,0;12.3547,-9.6549,0;5.8541,-7.6516,0;11.0503,-3.6516,0;5.3283,4.2551,0;

Duplicates CHEMBL5198387_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.sdf

Formula	C₆₀H₆₁Cl₂F₅N₉O₇
MW	1186.1
InChIKey	RNIJLXCNROLXFF-DZWLWMRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	144
Number_Heavy_Atoms	83
Number_Rings	8
Number_Bonds	151
Rotat_Bonds	23
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	9.09
logP	11.269
PSA	211.22
MR	316.909
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.33932
PM7_Total_Energy_ev	-14791.1635
PM7_Electronic_Energy_ev	-232625.91244
PM7_Dipole_Debye	21.29004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	833.39
PM7_COSMO_Volue_cubic_ang	1376.42
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-7.023
PM7_Electronigativity_ev	7.023
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	7.0240001424095695
OPENEYE_Name	~{N}-[5-[4-[2-[2-[[4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoyl]amino]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)NCCOCCNC(=O)c3ccc(cc3)c4ccc(c(c4)NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)N6CC[NH+](CC6)C)c7cccc(c7F)Cl)c8ccc(cc8F)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCCOCCNC(=O)c1ccc(cc1)c1ccc(c(c1)NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)N1CC[N@H+](CC1)C
InChI	1/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/p+1/fC60H61Cl2F5N9O7/h69-73,75H/q+1
InChI_3D	1S/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/p+1/t49-,51-,53+,59-/m0/s1
AuxInfo	1/1/N:49,50,51,52,53,2,9,13,3,4,6,7,8,5,14,10,12,11,55,56,43,44,41,42,57,58,15,16,17,32,54,33,1,18,20,19,21,30,22,34,23,35,31,28,25,26,24,27,47,36,45,29,46,37,38,39,40,60,48,59,82,83,77,78,79,80,81,61,68,69,62,67,66,63,65,64,70,71,72,73,74,75,76/E:(1,2,3)(9,10)(11,12)(21,22)(23,24)(65,66,67)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOOOOOFFFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;;d2;;d5;d8;s2;d10;;;;s3d4;s5d15s18;s6d7;s8d16;s9;s10;s11;s12;s15d24;s16d25;s17d23;d22;s14d17;d13s29;;;d33;d32s34;s32;s20;s21;s34;;;;s41;s42;s22;s40s45;;s1s23s45s47;;;;;;s47;;;s55;s56;s35;s49s50s51s54;t1;s33s36;s46s47;s24s41s42;s43s44s52;s26s39;s25s40;s37s55;s38s56;d36;d37;d38;d39;d40;s27s53;s57s58;s28;s29;s59;s59;s59;s30;s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s33;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s62;s63;s66;s67;s68;s69;s65;/rC:13.3328,-11.959,0;14.873,-9.7046,0;5.8556,-3.3887,0;4.1206,-3.3887,0;5.8534,-1.3899,0;5.8556,-4.3939,0;4.1206,-4.3939,0;12.7816,-6.9029,0;13.9248,-10.0222,0;13.1008,-14.7878,0;5.8578,-.3899,0;12.786,-7.9029,0;15.6242,-10.3727,0;13.6961,-15.5978,0;4.1183,-1.3873,0;11.0465,-6.9055,0;15.0942,-14.5704,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;11.9163,-6.4016,0;13.72,-11.0011,0;13.5053,-13.8732,0;4.988,.1139,0;11.9162,-8.4068,0;4.1138,-.3822,0;11.042,-7.9106,0;14.499,-13.7604,0;14.4711,-11.6691,0;14.6958,-15.4932,0;15.427,-11.3583,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.9881,-6.6516,0;11.9163,-4.6516,0;2.3818,-.3797,0;11.0568,-9.9106,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;12.0582,-11.5496,0;11.0645,-11.6605,0;11.7289,-13.1378,0;12.469,-12.463,0;9.9774,-15.5734,0;11.3731,-15.3454,0;9.7494,-14.1777,0;4.3636,4.6417,0;9.31,-7.9131,0;11.1451,-13.9497,0;6.7201,-6.6516,0;10.1842,-4.6516,0;7.5862,-6.1516,0;9.3182,-5.1516,0;0,-1,0;10.5612,-14.7615,0;14.1965,-11.455,0;0,2.0104,0;10.8568,-12.6392,0;4.9957,1.8639,0;5.0045,3.8741,0;3.2485,.119,0;11.9206,-9.4068,0;5.8541,-7.1516,0;11.0503,-4.1516,0;-1.735,2.0001,0;4.1221,-7.1516,0;12.7823,-4.1516,0;2.3803,-1.3797,0;10.1885,-9.4144,0;10.1767,-8.4119,0;8.4522,-5.6516,0;14.8994,-12.8441,0;14.2663,-12.6479,0;1,-1,0;-1,-1,0;0,-2,0;15.2879,-16.2991,0;16.1742,-12.0229,0;14.9733,-9.2148,0;6.2882,-3.1381,0;3.6879,-3.1381,0;6.2861,-1.6406,0;6.2893,-4.6426,0;3.6868,-4.6426,0;13.2143,-6.6523,0;13.5512,-9.69,0;12.6038,-14.842,0;6.2915,-.1412,0;13.2197,-8.1516,0;16.0983,-10.2138,0;13.4938,-16.0551,0;3.6857,-1.638,0;10.6139,-6.6548,0;15.591,-14.514,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;11.9516,-11.0612,0;10.5671,-11.6095,0;12.1023,-13.4703,0;9.5714,-15.2815,0;10.3833,-15.8653,0;9.6855,-15.9793,0;11.0812,-15.7513,0;11.665,-14.9394,0;11.779,-15.6373,0;10.0413,-13.7718,0;9.4574,-14.5836,0;9.3434,-13.8858,0;4.7475,4.9622,0;3.9798,4.3213,0;4.0432,5.0256,0;9.5593,-7.4797,0;9.0606,-8.3465,0;8.8766,-7.6637,0;11.551,-14.2416,0;10.7391,-13.6577,0;6.4701,-6.2186,0;6.9701,-7.0846,0;10.4342,-5.0846,0;9.9342,-4.2186,0;7.8362,-6.5846,0;7.3362,-5.7186,0;9.0682,-4.7186,0;9.5682,-5.5846,0;0,2.5104,0;10.4005,-12.8436,0;3.2492,.619,0;12.3547,-9.6549,0;5.8541,-7.6516,0;11.0503,-3.6516,0;5.3283,4.2551,0;
Duplicates	CHEMBL5198387_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198387_p7.sdf