CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198068_p0 (2540977)

Formula C₃₃H₄₃ClN₈O₆S

MW 715.27

InChIKey AEGBJPJIOOWZNM-WNMDZSEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.61

logP 6.6513

PSA 203.13

MR 192.264

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.20908

PM7_Total_Energy_ev -8338.11689

PM7_Electronic_Energy_ev -96569.87397

PM7_Dipole_Debye 6.25568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 611.03

PM7_COSMO_Volue_cubic_ang 858.7

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 2.8309629036562582

OPENEYE_Name 1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]piperidine-4-carboxamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)NCCCCCC(=O)NO)Cl)S(=O)(=O)C(C)C

Canonical_SMILES ONC(=O)CCCCCNC(=O)C1CCN(CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C33H43ClN8O6S/c1-22(2)49(47,48)28-9-6-5-8-27(28)39-31-26(34)20-36-33(40-31)38-25-13-11-24(12-14-25)37-30(44)21-42-18-15-23(16-19-42)32(45)35-17-7-3-4-10-29(43)41-46/h5-6,8-9,11-14,20,22-23,46H,3-4,7,10,15-19,21H2,1-2H3,(H,35,45)(H,37,44)(H,41,43)(H2,36,38,39,40)/f/h35,37-39,41H

InChI_3D 1S/C33H43ClN8O6S/c1-22(2)49(47,48)28-9-6-5-8-27(28)39-31-26(34)20-36-33(40-31)38-25-13-11-24(12-14-25)37-30(44)21-42-18-15-23(16-19-42)32(45)35-17-7-3-4-10-29(43)41-46/h5-6,8-9,11-14,20,22-23,46H,3-4,7,10,15-19,21H2,1-2H3,(H,35,45)(H,37,44)(H,41,43)(H2,36,38,39,40)

AuxInfo 1/1/N:25,26,30,29,1,2,31,3,8,27,6,7,4,5,20,21,32,22,23,9,28,33,24,11,10,14,12,13,18,19,15,17,16,49,40,34,39,38,37,35,41,36,43,44,42,47,45,46,48/E:(1,2)(11,12)(13,14)(15,16)(18,19)(47,48)/F:m/E:m/CRV:49.6/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;s18;s19;s27;s29;s30;s31;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s19;s17s32;s18;d17;d18;d19;;;s41;s13s33d45d46;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s47;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;4.6204,11.3593,0;8.1457,16.8885,0;3.4813,6.0105,0;2.624,9.5259,0;4.359,9.5209,0;2.6211,8.5207,0;4.3561,8.5157,0;3.4929,10.0209,0;-.8632,-4.5104,0;.5039,-4.8724,0;7.5015,16.1237,0;3.4842,7.0105,0;6.8572,15.3588,0;6.2129,14.594,0;5.5687,13.8292,0;4.9244,13.0644,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;4.2802,12.2996,0;7.8055,17.8288,0;5.6048,11.1837,0;9.1302,16.7129,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;8.4498,18.5936,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;2.4552,9.9965,0;2.1312,9.4409,0;4.8512,9.4331,0;4.5304,9.9905,0;2.1291,8.6099,0;2.4469,8.052,0;4.5276,8.046,0;4.8486,8.602,0;3.173,10.4051,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;7.8839,15.8015,0;7.119,16.4458,0;3.9842,7.009,0;2.9842,7.0119,0;7.2396,15.0367,0;6.4748,15.681,0;6.5953,14.2719,0;5.8305,14.9162,0;5.9511,13.5071,0;5.1863,14.1514,0;5.3068,12.7423,0;4.542,13.3866,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.7879,12.3874,0;7.3133,17.9166,0;8.2796,19.0638,0;

Duplicates CHEMBL5198068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.sdf

Formula	C₃₃H₄₃ClN₈O₆S
MW	715.27
InChIKey	AEGBJPJIOOWZNM-WNMDZSEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.61
logP	6.6513
PSA	203.13
MR	192.264
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.20908
PM7_Total_Energy_ev	-8338.11689
PM7_Electronic_Energy_ev	-96569.87397
PM7_Dipole_Debye	6.25568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	611.03
PM7_COSMO_Volue_cubic_ang	858.7
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	2.8309629036562582
OPENEYE_Name	1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]piperidine-4-carboxamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)NCCCCCC(=O)NO)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	ONC(=O)CCCCCNC(=O)C1CCN(CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C33H43ClN8O6S/c1-22(2)49(47,48)28-9-6-5-8-27(28)39-31-26(34)20-36-33(40-31)38-25-13-11-24(12-14-25)37-30(44)21-42-18-15-23(16-19-42)32(45)35-17-7-3-4-10-29(43)41-46/h5-6,8-9,11-14,20,22-23,46H,3-4,7,10,15-19,21H2,1-2H3,(H,35,45)(H,37,44)(H,41,43)(H2,36,38,39,40)/f/h35,37-39,41H
InChI_3D	1S/C33H43ClN8O6S/c1-22(2)49(47,48)28-9-6-5-8-27(28)39-31-26(34)20-36-33(40-31)38-25-13-11-24(12-14-25)37-30(44)21-42-18-15-23(16-19-42)32(45)35-17-7-3-4-10-29(43)41-46/h5-6,8-9,11-14,20,22-23,46H,3-4,7,10,15-19,21H2,1-2H3,(H,35,45)(H,37,44)(H,41,43)(H2,36,38,39,40)
AuxInfo	1/1/N:25,26,30,29,1,2,31,3,8,27,6,7,4,5,20,21,32,22,23,9,28,33,24,11,10,14,12,13,18,19,15,17,16,49,40,34,39,38,37,35,41,36,43,44,42,47,45,46,48/E:(1,2)(11,12)(13,14)(15,16)(18,19)(47,48)/F:m/E:m/CRV:49.6/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;s18;s19;s27;s29;s30;s31;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s19;s17s32;s18;d17;d18;d19;;;s41;s13s33d45d46;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;s39;s40;s41;s47;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;2.611,4.513,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;4.6204,11.3593,0;8.1457,16.8885,0;3.4813,6.0105,0;2.624,9.5259,0;4.359,9.5209,0;2.6211,8.5207,0;4.3561,8.5157,0;3.4929,10.0209,0;-.8632,-4.5104,0;.5039,-4.8724,0;7.5015,16.1237,0;3.4842,7.0105,0;6.8572,15.3588,0;6.2129,14.594,0;5.5687,13.8292,0;4.9244,13.0644,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;4.2802,12.2996,0;7.8055,17.8288,0;5.6048,11.1837,0;9.1302,16.7129,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;8.4498,18.5936,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;2.4552,9.9965,0;2.1312,9.4409,0;4.8512,9.4331,0;4.5304,9.9905,0;2.1291,8.6099,0;2.4469,8.052,0;4.5276,8.046,0;4.8486,8.602,0;3.173,10.4051,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;7.8839,15.8015,0;7.119,16.4458,0;3.9842,7.009,0;2.9842,7.0119,0;7.2396,15.0367,0;6.4748,15.681,0;6.5953,14.2719,0;5.8305,14.9162,0;5.9511,13.5071,0;5.1863,14.1514,0;5.3068,12.7423,0;4.542,13.3866,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.7879,12.3874,0;7.3133,17.9166,0;8.2796,19.0638,0;
Duplicates	CHEMBL5198068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p0.sdf