CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197230_p0 (2540089)

Formula C₂₉H₃₅ClN₆O₅S

MW 615.15

InChIKey XPUPDXVNYHQMCP-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 6.2506

PSA 151

MR 167.588

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.05756

PM7_Total_Energy_ev -7071.80236

PM7_Electronic_Energy_ev -69676.45818

PM7_Dipole_Debye 9.34623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 578.52

PM7_COSMO_Volue_cubic_ang 727.63

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 2.863243261099366

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CCOC(=O)C1CCN(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)/f/h32-34H

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)

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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3732,11.3658,0;3.4813,6.0105,0;4.359,9.5209,0;2.624,9.5259,0;4.3561,8.5157,0;2.6211,8.5207,0;3.4929,10.0209,0;.1081,12.733,0;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;.7479,11.9644,0;.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;2.7189,12.3041,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;1.3877,11.1959,0;.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;4.5304,9.9905,0;4.8512,9.4331,0;2.1312,9.4409,0;2.4552,9.9965,0;4.8486,8.602,0;4.5276,8.046,0;2.4469,8.052,0;2.1291,8.6099,0;3.815,10.4033,0;-.2762,12.413,0;.4923,13.0529,0;-.2118,13.1172,0;-.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;1.1322,12.2843,0;.3637,11.6445,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;

Duplicates CHEMBL5197230_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.sdf

Formula	C₂₉H₃₅ClN₆O₅S
MW	615.15
InChIKey	XPUPDXVNYHQMCP-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	6.2506
PSA	151
MR	167.588
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.05756
PM7_Total_Energy_ev	-7071.80236
PM7_Electronic_Energy_ev	-69676.45818
PM7_Dipole_Debye	9.34623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	578.52
PM7_COSMO_Volue_cubic_ang	727.63
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	2.863243261099366
OPENEYE_Name	ethyl 1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidine-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOC(=O)C1CCN(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)/f/h32-34H
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)
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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.3732,11.3658,0;3.4813,6.0105,0;4.359,9.5209,0;2.624,9.5259,0;4.3561,8.5157,0;2.6211,8.5207,0;3.4929,10.0209,0;.1081,12.733,0;-.8632,-4.5104,0;.5039,-4.8724,0;3.4842,7.0105,0;.7479,11.9644,0;.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;2.7189,12.3041,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;1.3877,11.1959,0;.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;4.5304,9.9905,0;4.8512,9.4331,0;2.1312,9.4409,0;2.4552,9.9965,0;4.8486,8.602,0;4.5276,8.046,0;2.4469,8.052,0;2.1291,8.6099,0;3.815,10.4033,0;-.2762,12.413,0;.4923,13.0529,0;-.2118,13.1172,0;-.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;1.1322,12.2843,0;.3637,11.6445,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1816,5.7642,0;
Duplicates	CHEMBL5197230_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197230_p0.sdf