CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197137 (2539989)

Formula C₃₂H₂₈ClN₇O₂S

MW 610.13

InChIKey GGZYNJKDGRBRKG-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.79

logP 6.8256

PSA 155.53

MR 175.719

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.29817

PM7_Total_Energy_ev -6644.62143

PM7_Electronic_Energy_ev -65878.87262

PM7_Dipole_Debye 11.24621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 577.02

PM7_COSMO_Volue_cubic_ang 696.37

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 6.785

PM7_Global_Hardness_ev 3.3925

PM7_Global_Softness_ev 0.2947678703021371

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.848125

PM7_Electrophilicity_ev 3.6032542741341196

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C

Canonical_SMILES O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)Nc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/f/h35,37H

InChI_3D 1S/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/t26-/m0/s1

AuxInfo 1/1/N:29,30,31,1,2,7,8,3,4,5,6,11,12,9,10,32,16,21,24,13,15,20,17,18,19,28,27,14,25,23,26,22,43,37,39,35,38,34,33,36,41,40,42/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d5;s6;d3;s4;s3d4;;s5d6;s14;s9d10;d7;d8s18;s11d12;d16;d14;;;s13s14;s15;;s23;s16;s21;s24;s27s28;d23;d24s33;d25s28;s22s23s24;s18;s19s26;s17s27;d26;d27;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s37;s38;s39;/rC:3.0811,9.3515,0;2.1266,9.0532,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.0005,4.4616,0;.3065,4.8364,0;3.8206,8.6783,0;1.9094,8.0717,0;1.7833,3.4801,0;.0893,3.855,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;1.261,5.1348,0;-2.0725,-1.7898,0;.8266,3.1718,0;3.6034,7.6968,0;2.6467,7.3886,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.477,6.1111,0;1.348,1.5202,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.132,.5438,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;4.3429,7.0237,0;2.4306,6.4122,0;.6105,2.1955,0;.7395,6.7864,0;2.3016,1.8212,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.1891,9.8397,0;1.7583,9.3914,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.4771,4.6128,0;-.0618,5.1746,0;4.2972,8.8295,0;1.4322,7.9226,0;2.153,3.1435,0;-.388,3.7059,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.6202,.4357,0;.6438,.6518,0;4.2363,6.5352,0;4.8193,7.1757,0;2.7994,6.0745,0;.1337,2.0449,0;

Duplicates CHEMBL5197137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.sdf

Formula	C₃₂H₂₈ClN₇O₂S
MW	610.13
InChIKey	GGZYNJKDGRBRKG-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.79
logP	6.8256
PSA	155.53
MR	175.719
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.29817
PM7_Total_Energy_ev	-6644.62143
PM7_Electronic_Energy_ev	-65878.87262
PM7_Dipole_Debye	11.24621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	577.02
PM7_COSMO_Volue_cubic_ang	696.37
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	6.785
PM7_Global_Hardness_ev	3.3925
PM7_Global_Softness_ev	0.2947678703021371
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.848125
PM7_Electrophilicity_ev	3.6032542741341196
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C
Canonical_SMILES	O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)Nc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/f/h35,37H
InChI_3D	1S/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/t26-/m0/s1
AuxInfo	1/1/N:29,30,31,1,2,7,8,3,4,5,6,11,12,9,10,32,16,21,24,13,15,20,17,18,19,28,27,14,25,23,26,22,43,37,39,35,38,34,33,36,41,40,42/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d5;s6;d3;s4;s3d4;;s5d6;s14;s9d10;d7;d8s18;s11d12;d16;d14;;;s13s14;s15;;s23;s16;s21;s24;s27s28;d23;d24s33;d25s28;s22s23s24;s18;s19s26;s17s27;d26;d27;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s37;s38;s39;/rC:3.0811,9.3515,0;2.1266,9.0532,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.0005,4.4616,0;.3065,4.8364,0;3.8206,8.6783,0;1.9094,8.0717,0;1.7833,3.4801,0;.0893,3.855,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;1.261,5.1348,0;-2.0725,-1.7898,0;.8266,3.1718,0;3.6034,7.6968,0;2.6467,7.3886,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.477,6.1111,0;1.348,1.5202,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.132,.5438,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;4.3429,7.0237,0;2.4306,6.4122,0;.6105,2.1955,0;.7395,6.7864,0;2.3016,1.8212,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.1891,9.8397,0;1.7583,9.3914,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.4771,4.6128,0;-.0618,5.1746,0;4.2972,8.8295,0;1.4322,7.9226,0;2.153,3.1435,0;-.388,3.7059,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.6202,.4357,0;.6438,.6518,0;4.2363,6.5352,0;4.8193,7.1757,0;2.7994,6.0745,0;.1337,2.0449,0;
Duplicates	CHEMBL5197137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197137.sdf