CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187385_p7 (2529293)

Formula C₂₇H₃₁ClN₆O₅S

MW 587.09

InChIKey JBJFQWGACDENKJ-UNVYPFEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 5.9863

PSA 163.2

MR 159.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.14982

PM7_Total_Energy_ev -6770.6013

PM7_Electronic_Energy_ev -64883.79383

PM7_Dipole_Debye 11.71219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.012

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 541.77

PM7_COSMO_Volue_cubic_ang 677.85

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 8.012

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 3.4634208588957054

OPENEYE_Name 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)[O-])Cl)S(=O)(=O)C(C)C

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

InChI 1/C27H31ClN6O5S/c1-17(2)40(38,39)23-6-4-3-5-22(23)32-25-21(28)15-29-27(33-25)31-20-9-7-19(8-10-20)30-24(35)16-34-13-11-18(12-14-34)26(36)37/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,30,35)(H,36,37)(H2,29,31,32,33)/f/h30-32,34H

InChI_3D 1S/C27H31ClN6O5S/c1-17(2)40(38,39)23-6-4-3-5-22(23)32-25-21(28)15-29-27(33-25)31-20-9-7-19(8-10-20)30-24(35)16-34-13-11-18(12-14-34)26(36)37/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,30,35)(H,36,37)(H2,29,31,32,33)/p+1

AuxInfo 1/1/N:24,25,1,2,3,8,6,7,4,5,19,20,21,22,9,26,27,23,11,10,14,12,13,18,15,17,16,40,28,33,32,31,29,30,35,34,38,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)/F:m/E:m/CRV:40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;s19;s20;s17s19s20;;;s18;s24s25;s9d16;d15s16;s21s22s26;s12s15;s10s16;s11s18;d17;d18;;;s17;s13s27d36d37;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;s27;s31;s32;s33;s30;/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;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;.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;-.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;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.9818,8.6742,0;

Duplicates CHEMBL5187385_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.sdf

Formula	C₂₇H₃₁ClN₆O₅S
MW	587.09
InChIKey	JBJFQWGACDENKJ-UNVYPFEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	5.9863
PSA	163.2
MR	159.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.14982
PM7_Total_Energy_ev	-6770.6013
PM7_Electronic_Energy_ev	-64883.79383
PM7_Dipole_Debye	11.71219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.012
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	541.77
PM7_COSMO_Volue_cubic_ang	677.85
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	8.012
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	3.4634208588957054
OPENEYE_Name	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)[O-])Cl)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C[N@@H+]1CC[C@@H](CC1)C(=O)O
InChI	1/C27H31ClN6O5S/c1-17(2)40(38,39)23-6-4-3-5-22(23)32-25-21(28)15-29-27(33-25)31-20-9-7-19(8-10-20)30-24(35)16-34-13-11-18(12-14-34)26(36)37/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,30,35)(H,36,37)(H2,29,31,32,33)/f/h30-32,34H
InChI_3D	1S/C27H31ClN6O5S/c1-17(2)40(38,39)23-6-4-3-5-22(23)32-25-21(28)15-29-27(33-25)31-20-9-7-19(8-10-20)30-24(35)16-34-13-11-18(12-14-34)26(36)37/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,30,35)(H,36,37)(H2,29,31,32,33)/p+1
AuxInfo	1/1/N:24,25,1,2,3,8,6,7,4,5,19,20,21,22,9,26,27,23,11,10,14,12,13,18,15,17,16,40,28,33,32,31,29,30,35,34,38,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)/F:m/E:m/CRV:40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;s19;s20;s17s19s20;;;s18;s24s25;s9d16;d15s16;s21s22s26;s12s15;s10s16;s11s18;d17;d18;;;s17;s13s27d36d37;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;s27;s31;s32;s33;s30;/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;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;.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;-.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;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;3.9818,8.6742,0;
Duplicates	CHEMBL5187385_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p7.sdf