CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187385_p0 (2529292)

Formula C₂₇H₃₁ClN₆O₅S

MW 587.09

InChIKey JBJFQWGACDENKJ-TWYOECQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 4

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

logP 5.7721

PSA 162

MR 158.461

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.833

PM7_Total_Energy_ev -6772.19295

PM7_Electronic_Energy_ev -64751.30403

PM7_Dipole_Debye 8.40622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 538.05

PM7_COSMO_Volue_cubic_ang 684.28

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.894204017680433

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(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)CN1CCC(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/h30-32,36H

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)

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:24,25,1,2,3,8,6,7,4,5,19,20,21,22,9,26,27,23,11,10,14,12,13,18,15,17,16,40,28,33,32,31,29,30,35,38,34,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(13,14)(38,39)/CRV:40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;4.6204,11.3593,0;3.4813,6.0105,0;2.624,9.5259,0;4.359,9.5209,0;2.6211,8.5207,0;4.3561,8.5157,0;3.4929,10.0209,0;-.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;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;4.2802,12.2996,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;5.6048,11.1837,0;.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;2.4552,9.9965,0;2.1312,9.4409,0;4.8512,9.4331,0;4.5304,9.9905,0;2.1291,8.6099,0;2.4469,8.052,0;4.5276,8.046,0;4.8486,8.602,0;3.173,10.4051,0;-.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;5.927,11.5661,0;

Duplicates CHEMBL5187385_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.sdf

Formula	C₂₇H₃₁ClN₆O₅S
MW	587.09
InChIKey	JBJFQWGACDENKJ-TWYOECQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	4
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
logP	5.7721
PSA	162
MR	158.461
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.833
PM7_Total_Energy_ev	-6772.19295
PM7_Electronic_Energy_ev	-64751.30403
PM7_Dipole_Debye	8.40622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	538.05
PM7_COSMO_Volue_cubic_ang	684.28
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.894204017680433
OPENEYE_Name	1-[2-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxo-ethyl]piperidine-4-carboxylic acid
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CN4CCC(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)CN1CCC(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/h30-32,36H
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)
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:24,25,1,2,3,8,6,7,4,5,19,20,21,22,9,26,27,23,11,10,14,12,13,18,15,17,16,40,28,33,32,31,29,30,35,38,34,36,37,39/E:(1,2)(7,8)(9,10)(11,12)(13,14)(38,39)/CRV:40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;4.6204,11.3593,0;3.4813,6.0105,0;2.624,9.5259,0;4.359,9.5209,0;2.6211,8.5207,0;4.3561,8.5157,0;3.4929,10.0209,0;-.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;3.4871,8.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;4.2802,12.2996,0;4.3459,5.508,0;.3634,-2.6407,0;1.3685,-4.3698,0;5.6048,11.1837,0;.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;2.4552,9.9965,0;2.1312,9.4409,0;4.8512,9.4331,0;4.5304,9.9905,0;2.1291,8.6099,0;2.4469,8.052,0;4.5276,8.046,0;4.8486,8.602,0;3.173,10.4051,0;-.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;5.927,11.5661,0;
Duplicates	CHEMBL5187385_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187385_p0.sdf