CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197676_s0_p7 (2540569)

Formula C₄₃H₄₅F₃N₁₁O₇

MW 884.9

InChIKey YIUFSCFMBJSOOL-FVFLWFCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 18

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 2.24

logP 5.424

PSA 220.53

MR 244.048

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.44297

PM7_Total_Energy_ev -11394.45593

PM7_Electronic_Energy_ev -148261.70885

PM7_Dipole_Debye 33.00455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 673.39

PM7_COSMO_Volue_cubic_ang 1054.2

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -6.9155

PM7_Electronigativity_ev 6.9155

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 7.577902115354144

OPENEYE_Name ~{N}-[3-[[2-[4-[4-[2-[3-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]propylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc2c(c(c1)NCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/p+1/fC43H45F3N11O7/h48,50-53,55H/q+1

InChI_3D 1S/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/p+1/t32-/m1/s1

AuxInfo 1/1/N:27,38,28,2,1,40,7,6,3,5,4,8,32,31,41,42,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,43,62,63,64,53,54,44,52,50,51,46,45,49,47,48,59,57,60,58,55,56,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s41;s30s42;d23;d24;d25;d26;d29;d30;s20s38;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;s51;s52;s53;s54;s49;/rC:;-9.6151,-15.7296,0;.868,.5079,0;-7.8559,-8.3814,0;0,-1.0058,0;-10.2544,-14.9606,0;-8.6248,-15.5566,0;-8.2008,-9.3201,0;-6.2255,-8.9751,0;-8.9234,-13.8475,0;-10.515,-10.6059,0;1.736,0,0;1.736,-1.0071,0;-10.8589,-11.5503,0;-6.8716,-8.205,0;-9.9136,-14.0205,0;-8.274,-14.6147,0;.868,-1.5037,0;-7.5547,-10.0902,0;-6.5638,-9.9216,0;-10.2141,-12.3147,0;-8.8849,-11.1995,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-5.6168,-12.3923,0;-5.9603,-13.3314,0;-6.9454,-13.5035,0;-3.4635,-4.0013,0;5.626,1.128,0;4.863,.4815,0;-5.5458,-7.0926,0;-7.1768,-6.5014,0;-5.2033,-6.1476,0;-6.8343,-5.5565,0;5.0358,-.5035,0;-4.9363,-10.5141,0;-4.3298,-4.5008,0;-.8652,-3.5027,0;.0011,-3.0032,0;-1.7315,-4.0022,0;-12.5819,-11.8563,0;-9.5263,-10.4258,0;-9.2288,-12.1439,0;6.7536,-.2023,0;-6.5308,-7.2648,0;3.2858,-.5036,0;-5.8459,-5.3749,0;-10.5563,-13.2543,0;-7.8996,-11.0288,0;-7.2889,-14.4426,0;.8674,-2.5037,0;-2.5978,-4.5017,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-7.5869,-12.7364,0;-3.463,-3.0013,0;-5.9211,-10.6877,0;-12.4071,-12.8409,0;-12.7568,-10.8718,0;-13.5665,-12.0312,0;-.4337,.2487,0;-9.7875,-16.1989,0;.868,1.0079,0;-8.1773,-7.9984,0;-.4327,-1.2564,0;-10.7469,-15.0467,0;-8.3052,-15.9411,0;-8.6933,-9.4062,0;-5.7334,-8.8868,0;-8.753,-13.3774,0;-10.8374,-10.2238,0;-5.1242,-12.3062,0;-5.9376,-12.0087,0;-5.6395,-13.715,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.546,-7.5926,0;-5.0533,-7.1792,0;-7.6104,-6.2524,0;-7.4969,-6.8855,0;-4.7704,-6.3978,0;-4.881,-5.7654,0;-6.8369,-5.0565,0;-7.327,-5.4713,0;4.9495,-.996,0;-5.023,-10.0217,0;-4.8495,-11.0065,0;-4.4438,-10.4273,0;-4.5796,-4.0676,0;-4.0801,-4.9339,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;7.2238,-.3724,0;-11.0487,-13.3411,0;-7.5793,-11.4128,0;-6.9681,-14.8262,0;1.3003,-2.7539,0;-2.5981,-5.0017,0;-6.0184,-4.9056,0;

Duplicates CHEMBL5197676_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.sdf

Formula	C₄₃H₄₅F₃N₁₁O₇
MW	884.9
InChIKey	YIUFSCFMBJSOOL-FVFLWFCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	18
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	2.24
logP	5.424
PSA	220.53
MR	244.048
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.44297
PM7_Total_Energy_ev	-11394.45593
PM7_Electronic_Energy_ev	-148261.70885
PM7_Dipole_Debye	33.00455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	673.39
PM7_COSMO_Volue_cubic_ang	1054.2
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-6.9155
PM7_Electronigativity_ev	6.9155
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	7.577902115354144
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[3-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]propylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/p+1/fC43H45F3N11O7/h48,50-53,55H/q+1
InChI_3D	1S/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/p+1/t32-/m1/s1
AuxInfo	1/1/N:27,38,28,2,1,40,7,6,3,5,4,8,32,31,41,42,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,43,62,63,64,53,54,44,52,50,51,46,45,49,47,48,59,57,60,58,55,56,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s41;s30s42;d23;d24;d25;d26;d29;d30;s20s38;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;s51;s52;s53;s54;s49;/rC:;-9.6151,-15.7296,0;.868,.5079,0;-7.8559,-8.3814,0;0,-1.0058,0;-10.2544,-14.9606,0;-8.6248,-15.5566,0;-8.2008,-9.3201,0;-6.2255,-8.9751,0;-8.9234,-13.8475,0;-10.515,-10.6059,0;1.736,0,0;1.736,-1.0071,0;-10.8589,-11.5503,0;-6.8716,-8.205,0;-9.9136,-14.0205,0;-8.274,-14.6147,0;.868,-1.5037,0;-7.5547,-10.0902,0;-6.5638,-9.9216,0;-10.2141,-12.3147,0;-8.8849,-11.1995,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-5.6168,-12.3923,0;-5.9603,-13.3314,0;-6.9454,-13.5035,0;-3.4635,-4.0013,0;5.626,1.128,0;4.863,.4815,0;-5.5458,-7.0926,0;-7.1768,-6.5014,0;-5.2033,-6.1476,0;-6.8343,-5.5565,0;5.0358,-.5035,0;-4.9363,-10.5141,0;-4.3298,-4.5008,0;-.8652,-3.5027,0;.0011,-3.0032,0;-1.7315,-4.0022,0;-12.5819,-11.8563,0;-9.5263,-10.4258,0;-9.2288,-12.1439,0;6.7536,-.2023,0;-6.5308,-7.2648,0;3.2858,-.5036,0;-5.8459,-5.3749,0;-10.5563,-13.2543,0;-7.8996,-11.0288,0;-7.2889,-14.4426,0;.8674,-2.5037,0;-2.5978,-4.5017,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-7.5869,-12.7364,0;-3.463,-3.0013,0;-5.9211,-10.6877,0;-12.4071,-12.8409,0;-12.7568,-10.8718,0;-13.5665,-12.0312,0;-.4337,.2487,0;-9.7875,-16.1989,0;.868,1.0079,0;-8.1773,-7.9984,0;-.4327,-1.2564,0;-10.7469,-15.0467,0;-8.3052,-15.9411,0;-8.6933,-9.4062,0;-5.7334,-8.8868,0;-8.753,-13.3774,0;-10.8374,-10.2238,0;-5.1242,-12.3062,0;-5.9376,-12.0087,0;-5.6395,-13.715,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.546,-7.5926,0;-5.0533,-7.1792,0;-7.6104,-6.2524,0;-7.4969,-6.8855,0;-4.7704,-6.3978,0;-4.881,-5.7654,0;-6.8369,-5.0565,0;-7.327,-5.4713,0;4.9495,-.996,0;-5.023,-10.0217,0;-4.8495,-11.0065,0;-4.4438,-10.4273,0;-4.5796,-4.0676,0;-4.0801,-4.9339,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;7.2238,-.3724,0;-11.0487,-13.3411,0;-7.5793,-11.4128,0;-6.9681,-14.8262,0;1.3003,-2.7539,0;-2.5981,-5.0017,0;-6.0184,-4.9056,0;
Duplicates	CHEMBL5197676_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p7.sdf