CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197230_p7 (2540090)

Formula C₂₉H₃₆ClN₆O₅S

MW 616.15

InChIKey XPUPDXVNYHQMCP-OXNLYXPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 6.4648

PSA 152.2

MR 168.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.36185

PM7_Total_Energy_ev -7079.1719

PM7_Electronic_Energy_ev -69855.96537

PM7_Dipole_Debye 31.22944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.468

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 589.99

PM7_COSMO_Volue_cubic_ang 717.19

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 10.468

PM7_Energy_Gap_ev 6.626

PM7_Global_Hardness_ev 3.313

PM7_Global_Softness_ev 0.3018412315122246

PM7_Chemical_Potential_ev -7.155

PM7_Electronigativity_ev 7.155

PM7_Back_Donation_Energy_ev -0.82825

PM7_Electrophilicity_ev 7.726233776033806

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

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

Canonical_SMILES CCOC(=O)[C@@H]1CC[N@@H+](CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C29H35ClN6O5S/c1-4-41-28(38)20-13-15-36(16-14-20)18-26(37)32-21-9-11-22(12-10-21)33-29-31-17-23(30)27(35-29)34-24-7-5-6-8-25(24)42(39,40)19(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,32,37)(H2,31,33,34,35)/p+1/fC29H36ClN6O5S/h32-34,36H/q+1

InChI_3D 1S/C29H35ClN6O5S/c1-4-41-28(38)20-13-15-36(16-14-20)18-26(37)32-21-9-11-22(12-10-21)33-29-31-17-23(30)27(35-29)34-24-7-5-6-8-25(24)42(39,40)19(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,32,37)(H2,31,33,34,35)/p+1

AuxInfo 1/1/N:24,25,26,28,1,2,3,8,6,7,4,5,19,20,21,22,9,27,29,23,11,10,14,12,13,18,15,17,16,42,30,35,34,33,31,32,37,36,38,39,40,41/E:(2,3)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;s19;s20;s17s19s20;;;;s18;s24;s25s26;s9d16;d15s16;s21s22s27;s12s15;s10s16;s11s18;d17;d18;;;s17s28;s13s29d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;s32;/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;1.8528,9.3633,0;3.1829,10.4773,0;2.4982,8.5927,0;3.8283,9.7067,0;2.1984,10.3017,0;3.0643,14.5517,0;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;3.0643,13.5517,0;.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;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;3.0644,12.5517,0;.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;3.5643,14.5518,0;2.5643,14.5517,0;3.0642,15.0517,0;-.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;3.9842,7.009,0;2.9842,7.0119,0;2.5643,13.5517,0;3.5643,13.5518,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.9818,8.6742,0;

Duplicates CHEMBL5197230_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.sdf

Formula	C₂₉H₃₆ClN₆O₅S
MW	616.15
InChIKey	XPUPDXVNYHQMCP-OXNLYXPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	6.4648
PSA	152.2
MR	168.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.36185
PM7_Total_Energy_ev	-7079.1719
PM7_Electronic_Energy_ev	-69855.96537
PM7_Dipole_Debye	31.22944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.468
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	589.99
PM7_COSMO_Volue_cubic_ang	717.19
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	10.468
PM7_Energy_Gap_ev	6.626
PM7_Global_Hardness_ev	3.313
PM7_Global_Softness_ev	0.3018412315122246
PM7_Chemical_Potential_ev	-7.155
PM7_Electronigativity_ev	7.155
PM7_Back_Donation_Energy_ev	-0.82825
PM7_Electrophilicity_ev	7.726233776033806
OPENEYE_Name	ethyl 1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidin-1-ium-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)C[NH+]4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOC(=O)[C@@H]1CC[N@@H+](CC1)CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C29H35ClN6O5S/c1-4-41-28(38)20-13-15-36(16-14-20)18-26(37)32-21-9-11-22(12-10-21)33-29-31-17-23(30)27(35-29)34-24-7-5-6-8-25(24)42(39,40)19(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,32,37)(H2,31,33,34,35)/p+1/fC29H36ClN6O5S/h32-34,36H/q+1
InChI_3D	1S/C29H35ClN6O5S/c1-4-41-28(38)20-13-15-36(16-14-20)18-26(37)32-21-9-11-22(12-10-21)33-29-31-17-23(30)27(35-29)34-24-7-5-6-8-25(24)42(39,40)19(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,32,37)(H2,31,33,34,35)/p+1
AuxInfo	1/1/N:24,25,26,28,1,2,3,8,6,7,4,5,19,20,21,22,9,27,29,23,11,10,14,12,13,18,15,17,16,42,30,35,34,33,31,32,37,36,38,39,40,41/E:(2,3)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;s19;s20;s17s19s20;;;;s18;s24;s25s26;s9d16;d15s16;s21s22s27;s12s15;s10s16;s11s18;d17;d18;;;s17s28;s13s29d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;s32;/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;1.8528,9.3633,0;3.1829,10.4773,0;2.4982,8.5927,0;3.8283,9.7067,0;2.1984,10.3017,0;3.0643,14.5517,0;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;3.0643,13.5517,0;.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;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;3.0644,12.5517,0;.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;3.5643,14.5518,0;2.5643,14.5517,0;3.0642,15.0517,0;-.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;3.9842,7.009,0;2.9842,7.0119,0;2.5643,13.5517,0;3.5643,13.5518,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.9818,8.6742,0;
Duplicates	CHEMBL5197230_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p7.sdf