CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199835_p7 (2542829)

Formula C₃₄H₄₅ClN₇O₆S

MW 715.29

InChIKey DCDSOQNVCXEQMV-SVSUBLNPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.43

logP 7.1422

PSA 181.3

MR 195.588

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.95469

PM7_Total_Energy_ev -8297.36373

PM7_Electronic_Energy_ev -95323.78116

PM7_Dipole_Debye 27.38373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.487

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 618.91

PM7_COSMO_Volue_cubic_ang 863.1

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.487

PM7_Energy_Gap_ev 6.975

PM7_Global_Hardness_ev 3.4875

PM7_Global_Softness_ev 0.2867383512544803

PM7_Chemical_Potential_ev -6.9995

PM7_Electronigativity_ev 6.9995

PM7_Back_Donation_Energy_ev -0.871875

PM7_Electrophilicity_ev 7.02408605734767

OPENEYE_Name methyl 6-[[1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidin-1-ium-4-carbonyl]amino]hexanoate

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)NCCCCCC(=O)OC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES COC(=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/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1/fC34H45ClN7O6S/h36,38-40,42H/q+1

InChI_3D 1S/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1

AuxInfo 1/1/N:25,26,27,31,30,1,2,32,3,8,29,6,7,4,5,20,21,33,22,23,9,28,34,24,11,10,14,12,13,18,19,15,17,16,49,41,35,40,39,38,36,37,43,44,42,45,46,47,48/E:(1,2)(12,13)(14,15)(16,17)(19,20)(46,47)/F:m/E:m/CRV:49.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;;s18;s19;s29;s30;s31;s32;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s18;s17s33;d17;d18;d19;;;s19s27;s13s34d45d46;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;s37;/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;3.4813,6.0105,0;1.332,18.5517,0;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;-.4,18.5516,0;3.4842,7.0105,0;1.3321,17.5517,0;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;3.0644,12.5517,0;4.3459,5.508,0;2.198,19.0517,0;.3634,-2.6407,0;1.3685,-4.3698,0;.466,19.0516,0;.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;-.65,18.9846,0;-.15,18.1186,0;-.833,18.3016,0;3.9842,7.009,0;2.9842,7.0119,0;1.8321,17.5517,0;.8321,17.5516,0;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;3.9818,8.6742,0;

Duplicates CHEMBL5199835_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.sdf

Formula	C₃₄H₄₅ClN₇O₆S
MW	715.29
InChIKey	DCDSOQNVCXEQMV-SVSUBLNPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.43
logP	7.1422
PSA	181.3
MR	195.588
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.95469
PM7_Total_Energy_ev	-8297.36373
PM7_Electronic_Energy_ev	-95323.78116
PM7_Dipole_Debye	27.38373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.487
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	618.91
PM7_COSMO_Volue_cubic_ang	863.1
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.487
PM7_Energy_Gap_ev	6.975
PM7_Global_Hardness_ev	3.4875
PM7_Global_Softness_ev	0.2867383512544803
PM7_Chemical_Potential_ev	-6.9995
PM7_Electronigativity_ev	6.9995
PM7_Back_Donation_Energy_ev	-0.871875
PM7_Electrophilicity_ev	7.02408605734767
OPENEYE_Name	methyl 6-[[1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidin-1-ium-4-carbonyl]amino]hexanoate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)NCCCCCC(=O)OC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	COC(=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/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1/fC34H45ClN7O6S/h36,38-40,42H/q+1
InChI_3D	1S/C34H44ClN7O6S/c1-23(2)49(46,47)29-10-7-6-9-28(29)40-32-27(35)21-37-34(41-32)39-26-14-12-25(13-15-26)38-30(43)22-42-19-16-24(17-20-42)33(45)36-18-8-4-5-11-31(44)48-3/h6-7,9-10,12-15,21,23-24H,4-5,8,11,16-20,22H2,1-3H3,(H,36,45)(H,38,43)(H2,37,39,40,41)/p+1
AuxInfo	1/1/N:25,26,27,31,30,1,2,32,3,8,29,6,7,4,5,20,21,33,22,23,9,28,34,24,11,10,14,12,13,18,19,15,17,16,49,41,35,40,39,38,36,37,43,44,42,45,46,47,48/E:(1,2)(12,13)(14,15)(16,17)(19,20)(46,47)/F:m/E:m/CRV:49.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s20;s21;s17s20s21;;;;s18;s19;s29;s30;s31;s32;s25s26;s9d16;d15s16;s22s23s28;s12s15;s10s16;s11s18;s17s33;d17;d18;d19;;;s19s27;s13s34d45d46;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;s37;/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;3.4813,6.0105,0;1.332,18.5517,0;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;-.4,18.5516,0;3.4842,7.0105,0;1.3321,17.5517,0;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;3.0644,12.5517,0;4.3459,5.508,0;2.198,19.0517,0;.3634,-2.6407,0;1.3685,-4.3698,0;.466,19.0516,0;.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;-.65,18.9846,0;-.15,18.1186,0;-.833,18.3016,0;3.9842,7.009,0;2.9842,7.0119,0;1.8321,17.5517,0;.8321,17.5516,0;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;3.9818,8.6742,0;
Duplicates	CHEMBL5199835_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199835_p7.sdf