CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197923_p0 (2540825)

Formula C₅₂H₆₄ClFN₆O₇S

MW 971.63

InChIKey NFWMUDFEXKCULE-IOTDILELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 138

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.49

logP 9.495

PSA 192.48

MR 269.59

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.88101

PM7_Total_Energy_ev -11344.13119

PM7_Electronic_Energy_ev -162222.06889

PM7_Dipole_Debye 9.67339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 795.93

PM7_COSMO_Volue_cubic_ang 1219.91

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 3.379368535066342

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCOCCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/f/h57,59H

InChI_3D 1S/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/t32-,35-,36+,40-,45+,48-/m1/s1

AuxInfo 1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,48,49,47,46,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,68,66,53,58,57,54,56,55,62,61,59,60,64,65,63,67/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;;s48;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s50;d25;d26;d27;s37;s20s46;s45s48;s47s49;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s56;s57;s58;s62;/rC:10.9002,-9.2769,0;10.2068,-7.6865,0;11.8217,-8.8751,0;11.1282,-7.2847,0;.8707,1.5185,0;6.8482,-6.5627,0;0,1.0089,0;7.8534,-6.5712,0;3.4805,-.0073,0;.8707,-.4993,0;6.863,-4.8277,0;3.4848,1.0014,0;7.5689,-9.2378,0;1.7371,0,0;10.0975,-8.6806,0;2.6039,-.5053,0;11.9403,-7.877,0;1.7414,1.0089,0;6.3581,-5.691,0;7.8682,-4.8363,0;;8.3685,-5.7081,0;9.1808,-9.0803,0;8.9684,-10.0575,0;14.5781,-7.6716,0;16.9992,-5.3871,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;16.4819,-7.9261,0;17.8019,-6.9836,0;2.5983,-1.5053,0;16.1822,-6.9721,0;3.8805,-3.0538,0;17.4834,-7.9331,0;9.633,-10.8046,0;3.8571,-5.8037,0;19.6056,-3.9015,0;19.232,-5.2655,0;18.2416,-3.5279,0;12.8569,-7.4773,0;16.3728,-4.0175,0;15.3729,-4.012,0;9.3729,-3.9786,0;10.3729,-3.9842,0;13.3729,-4.0008,0;12.3729,-3.9953,0;17.868,-4.8919,0;3.8656,-4.8037,0;18.7368,-4.3967,0;2.6125,1.5125,0;7.9717,-10.1549,0;16.9937,-6.387,0;5.3582,-5.6825,0;13.7736,-7.0776,0;17.3728,-4.0231,0;14.4659,-8.6653,0;16.136,-4.8822,0;5.3729,-3.9505,0;19.1919,-8.3119,0;8.373,-3.9731,0;14.3729,-4.0064,0;11.3729,-3.9897,0;-.8653,-.5013,0;8.32,-8.5709,0;9.3684,-5.7166,0;10.8434,-9.7737,0;9.8041,-7.3901,0;12.223,-9.1733,0;11.1828,-6.7877,0;.8707,2.0185,0;6.5939,-6.9932,0;-.4338,1.2576,0;8.0984,-7.0071,0;3.9121,-.2597,0;.8712,-.9993,0;6.6161,-4.393,0;3.9191,1.2491,0;7.0805,-9.1309,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;16.5302,-8.4237,0;15.992,-8.0257,0;18.0555,-6.5526,0;18.2569,-7.191,0;2.1066,-1.4148,0;15.9346,-6.5377,0;4.3725,-3.1428,0;17.4272,-8.43,0;9.2595,-11.1369,0;10.0066,-10.4722,0;9.9654,-11.1782,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;19.358,-3.4671,0;19.8532,-4.3359,0;20.04,-3.6539,0;19.6664,-5.0179,0;18.7976,-5.5131,0;19.4796,-5.6999,0;17.8072,-3.7755,0;18.676,-3.2803,0;17.994,-3.0935,0;13.0568,-7.9356,0;12.6571,-7.019,0;16.3701,-4.5175,0;16.3756,-3.5175,0;15.3756,-3.512,0;15.3701,-4.512,0;9.3757,-3.4786,0;9.3702,-4.4786,0;10.3702,-4.4842,0;10.3757,-3.4842,0;13.3701,-4.5008,0;13.3757,-3.5009,0;12.3757,-3.4953,0;12.3701,-4.4953,0;18.1156,-5.3263,0;3.3656,-4.7994,0;5.1045,-6.1133,0;13.8297,-6.5808,0;17.6252,-3.5915,0;19.3423,-8.7887,0;

Duplicates CHEMBL5197923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.sdf

Formula	C₅₂H₆₄ClFN₆O₇S
MW	971.63
InChIKey	NFWMUDFEXKCULE-IOTDILELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	138
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.49
logP	9.495
PSA	192.48
MR	269.59
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.88101
PM7_Total_Energy_ev	-11344.13119
PM7_Electronic_Energy_ev	-162222.06889
PM7_Dipole_Debye	9.67339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	795.93
PM7_COSMO_Volue_cubic_ang	1219.91
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	3.379368535066342
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCOCCOCCOc4cc(ccc4Cl)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/f/h57,59H
InChI_3D	1S/C52H64ClFN6O7S/c1-32(35-10-12-36(13-11-35)41-18-19-55-44-17-14-38(54)26-42(41)44)49(62)59-39-15-16-43(53)46(27-39)67-25-24-66-23-22-65-21-20-56-48(52(3,4)5)51(64)60-30-40(61)28-45(60)50(63)57-29-34-6-8-37(9-7-34)47-33(2)58-31-68-47/h6-9,14-19,26-27,31-32,35-36,40,45,48,56,61H,10-13,20-25,28-30H2,1-5H3,(H,57,63)(H,59,62)/t32-,35-,36+,40-,45+,48-/m1/s1
AuxInfo	1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,7,6,8,5,9,12,44,45,48,49,47,46,10,11,32,43,33,13,51,24,17,36,34,15,21,19,37,16,14,22,18,35,20,23,50,27,25,26,52,68,66,53,58,57,54,56,55,62,61,59,60,64,65,63,67/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;;d9;;s10;s1d2;s9d14;s3d4;s5s14;s6d11;s11;s7d10;s8d20;s15;d23;;;;;;s28;s29;;;s16s28s29;s25s32;s30s31;s32s33;s24;;;;;s17;;s44;;s46;;s48;s26;s27s36s39;s40s41s42s50;s12d18;d13s24;s26s33s35;s19s27;s25s43;s44s50;d25;d26;d27;s37;s20s46;s45s48;s47s49;s21;s13s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s56;s57;s58;s62;/rC:10.9002,-9.2769,0;10.2068,-7.6865,0;11.8217,-8.8751,0;11.1282,-7.2847,0;.8707,1.5185,0;6.8482,-6.5627,0;0,1.0089,0;7.8534,-6.5712,0;3.4805,-.0073,0;.8707,-.4993,0;6.863,-4.8277,0;3.4848,1.0014,0;7.5689,-9.2378,0;1.7371,0,0;10.0975,-8.6806,0;2.6039,-.5053,0;11.9403,-7.877,0;1.7414,1.0089,0;6.3581,-5.691,0;7.8682,-4.8363,0;;8.3685,-5.7081,0;9.1808,-9.0803,0;8.9684,-10.0575,0;14.5781,-7.6716,0;16.9992,-5.3871,0;4.8656,-4.8122,0;2.2474,-2.4417,0;3.5838,-1.3352,0;2.8885,-3.216,0;4.2249,-2.1095,0;16.4819,-7.9261,0;17.8019,-6.9836,0;2.5983,-1.5053,0;16.1822,-6.9721,0;3.8805,-3.0538,0;17.4834,-7.9331,0;9.633,-10.8046,0;3.8571,-5.8037,0;19.6056,-3.9015,0;19.232,-5.2655,0;18.2416,-3.5279,0;12.8569,-7.4773,0;16.3728,-4.0175,0;15.3729,-4.012,0;9.3729,-3.9786,0;10.3729,-3.9842,0;13.3729,-4.0008,0;12.3729,-3.9953,0;17.868,-4.8919,0;3.8656,-4.8037,0;18.7368,-4.3967,0;2.6125,1.5125,0;7.9717,-10.1549,0;16.9937,-6.387,0;5.3582,-5.6825,0;13.7736,-7.0776,0;17.3728,-4.0231,0;14.4659,-8.6653,0;16.136,-4.8822,0;5.3729,-3.9505,0;19.1919,-8.3119,0;8.373,-3.9731,0;14.3729,-4.0064,0;11.3729,-3.9897,0;-.8653,-.5013,0;8.32,-8.5709,0;9.3684,-5.7166,0;10.8434,-9.7737,0;9.8041,-7.3901,0;12.223,-9.1733,0;11.1828,-6.7877,0;.8707,2.0185,0;6.5939,-6.9932,0;-.4338,1.2576,0;8.0984,-7.0071,0;3.9121,-.2597,0;.8712,-.9993,0;6.6161,-4.393,0;3.9191,1.2491,0;7.0805,-9.1309,0;1.8166,-2.1881,0;1.9232,-2.8223,0;4.0182,-1.0876,0;3.4149,-.8646,0;2.4534,-3.4623,0;3.0546,-3.6876,0;4.6572,-2.3606,0;4.548,-1.7279,0;16.5302,-8.4237,0;15.992,-8.0257,0;18.0555,-6.5526,0;18.2569,-7.191,0;2.1066,-1.4148,0;15.9346,-6.5377,0;4.3725,-3.1428,0;17.4272,-8.43,0;9.2595,-11.1369,0;10.0066,-10.4722,0;9.9654,-11.1782,0;4.3571,-5.8079,0;3.3571,-5.7994,0;3.8528,-6.3036,0;19.358,-3.4671,0;19.8532,-4.3359,0;20.04,-3.6539,0;19.6664,-5.0179,0;18.7976,-5.5131,0;19.4796,-5.6999,0;17.8072,-3.7755,0;18.676,-3.2803,0;17.994,-3.0935,0;13.0568,-7.9356,0;12.6571,-7.019,0;16.3701,-4.5175,0;16.3756,-3.5175,0;15.3756,-3.512,0;15.3701,-4.512,0;9.3757,-3.4786,0;9.3702,-4.4786,0;10.3702,-4.4842,0;10.3757,-3.4842,0;13.3701,-4.5008,0;13.3757,-3.5009,0;12.3757,-3.4953,0;12.3701,-4.4953,0;18.1156,-5.3263,0;3.3656,-4.7994,0;5.1045,-6.1133,0;13.8297,-6.5808,0;17.6252,-3.5915,0;19.3423,-8.7887,0;
Duplicates	CHEMBL5197923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197923_p0.sdf