CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198068_p7 (2540978)

Formula C₃₃H₄₄ClN₈O₆S

MW 716.27

InChIKey AEGBJPJIOOWZNM-YKTFZMJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.61

logP 6.8655

PSA 204.33

MR 193.227

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.80376

PM7_Total_Energy_ev -8345.83304

PM7_Electronic_Energy_ev -98391.07062

PM7_Dipole_Debye 23.5538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 592.67

PM7_COSMO_Volue_cubic_ang 861.79

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -7.0765

PM7_Electronigativity_ev 7.0765

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 7.0600383829127304

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)NCCCCCC(=O)NO)Cl)S(=O)(=O)C(C)C

Canonical_SMILES ONC(=O)CCCCCNC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC33H44ClN8O6S/h35,37-39,41-42H/q+1

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)/p+1

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:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;2.1984,12.0517,0;1.332,18.5517,0;3.4813,6.0105,0;1.8528,9.3633,0;3.1829,10.4773,0;2.4982,8.5927,0;3.8283,9.7067,0;2.1984,10.3017,0;-.8632,-4.5104,0;.5039,-4.8724,0;1.3321,17.5517,0;3.4842,7.0105,0;1.3321,16.5517,0;1.3322,15.5517,0;1.3322,14.5517,0;1.3323,13.5517,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4893,8.7605,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;1.3323,12.5517,0;.466,19.0516,0;3.0644,12.5517,0;2.198,19.0517,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;.4659,20.0516,0;.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;1.4205,9.6145,0;1.5307,8.9809,0;3.6159,10.7273,0;3.0114,10.947,0;2.0645,8.3439,0;2.667,8.122,0;4.2621,9.458,0;4.1493,10.09,0;1.7062,10.3895,0;-.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;1.8321,17.5517,0;.8321,17.5516,0;3.9842,7.009,0;2.9842,7.0119,0;1.8321,16.5517,0;.8321,16.5516,0;1.8322,15.5517,0;.8322,15.5517,0;1.8322,14.5517,0;.8322,14.5517,0;1.8323,13.5517,0;.8323,13.5517,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;.8993,12.3017,0;.033,18.8016,0;.0329,20.3016,0;3.9818,8.6742,0;

Duplicates CHEMBL5198068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.sdf

Formula	C₃₃H₄₄ClN₈O₆S
MW	716.27
InChIKey	AEGBJPJIOOWZNM-YKTFZMJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.61
logP	6.8655
PSA	204.33
MR	193.227
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.80376
PM7_Total_Energy_ev	-8345.83304
PM7_Electronic_Energy_ev	-98391.07062
PM7_Dipole_Debye	23.5538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	592.67
PM7_COSMO_Volue_cubic_ang	861.79
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-7.0765
PM7_Electronigativity_ev	7.0765
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	7.0600383829127304
OPENEYE_Name	1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]piperidin-1-ium-4-carboxamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)NCCCCCC(=O)NO)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	ONC(=O)CCCCCNC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC33H44ClN8O6S/h35,37-39,41-42H/q+1
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)/p+1
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:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;2.1984,12.0517,0;1.332,18.5517,0;3.4813,6.0105,0;1.8528,9.3633,0;3.1829,10.4773,0;2.4982,8.5927,0;3.8283,9.7067,0;2.1984,10.3017,0;-.8632,-4.5104,0;.5039,-4.8724,0;1.3321,17.5517,0;3.4842,7.0105,0;1.3321,16.5517,0;1.3322,15.5517,0;1.3322,14.5517,0;1.3323,13.5517,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;3.4893,8.7605,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;1.3323,12.5517,0;.466,19.0516,0;3.0644,12.5517,0;2.198,19.0517,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;.4659,20.0516,0;.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;1.4205,9.6145,0;1.5307,8.9809,0;3.6159,10.7273,0;3.0114,10.947,0;2.0645,8.3439,0;2.667,8.122,0;4.2621,9.458,0;4.1493,10.09,0;1.7062,10.3895,0;-.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;1.8321,17.5517,0;.8321,17.5516,0;3.9842,7.009,0;2.9842,7.0119,0;1.8321,16.5517,0;.8321,16.5516,0;1.8322,15.5517,0;.8322,15.5517,0;1.8322,14.5517,0;.8322,14.5517,0;1.8323,13.5517,0;.8323,13.5517,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;.8993,12.3017,0;.033,18.8016,0;.0329,20.3016,0;3.9818,8.6742,0;
Duplicates	CHEMBL5198068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198068_p7.sdf