CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192604_p0 (2535008)

Formula C₂₈H₃₄ClN₅O₄S

MW 572.12

InChIKey XQOCHMOSHWIEJW-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 6.7391

PSA 121.9

MR 158.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.4425

PM7_Total_Energy_ev -6453.81044

PM7_Electronic_Energy_ev -63130.37269

PM7_Dipole_Debye 7.01237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 546.5

PM7_COSMO_Volue_cubic_ang 673.64

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.9308454896907215

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

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

Canonical_SMILES CCOC(=O)C1CCN(CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C28H34ClN5O4S/c1-4-38-27(35)21-13-15-34(16-14-21)18-20-9-11-22(12-10-20)31-28-30-17-23(29)26(33-28)32-24-7-5-6-8-25(24)39(36,37)19(2)3/h5-12,17,19,21H,4,13-16,18H2,1-3H3,(H2,30,31,32,33)/f/h31-32H

InChI_3D 1S/C28H34ClN5O4S/c1-4-38-27(35)21-13-15-34(16-14-21)18-20-9-11-22(12-10-20)31-28-30-17-23(29)26(33-28)32-24-7-5-6-8-25(24)39(36,37)19(2)3/h5-12,17,19,21H,4,13-16,18H2,1-3H3,(H2,30,31,32,33)

AuxInfo 1/1/N:23,24,25,27,1,2,5,8,3,4,6,7,18,19,20,21,9,26,28,10,22,11,14,12,13,15,17,16,39,29,33,32,30,31,34,35,36,37,38/E:(2,3)(9,10)(11,12)(13,14)(15,16)(36,37)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;;s10;s23;s24s25;s9d16;d15s16;s20s21s26;s12s15;s11s16;d17;;;s17s27;s13s28d35d36;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;4.9874,-.887,0;5.8592,.613,0;2.6025,-1.4924,0;4.1183,-.3819,0;4.9901,1.1181,0;2.6054,-3.4976,0;0,1.0051,0;5.8534,-.387,0;4.1153,.6232,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;9.6609,-3.3426,0;9.3265,-1.4022,0;8.4547,-2.9023,0;8.4574,-.8971,0;7.5856,-2.3972,0;9.3207,-2.4022,0;8.4165,-5.388,0;-.8632,-4.5104,0;.5039,-4.8724,0;6.718,-.8895,0;9.3569,-5.0477,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;7.5826,-1.392,0;.8674,-1.4976,0;2.6023,1.5026,0;10.6454,-3.5181,0;.3634,-2.6407,0;1.3685,-4.3698,0;9.0167,-4.1074,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;4.9867,-1.387,0;6.2933,.8611,0;2.6017,-.9924,0;3.6853,-.6319,0;4.9931,1.6181,0;2.6083,-3.9976,0;-.4337,1.2538,0;9.8185,-1.4914,0;9.4993,-.933,0;8.1325,-3.2847,0;8.7757,-3.2856,0;8.7807,-.5157,0;8.1387,-.5119,0;7.0931,-2.3108,0;7.4142,-2.8668,0;9.8135,-2.3173,0;8.2464,-4.9178,0;8.5866,-5.8581,0;7.9464,-5.5581,0;-.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;6.4667,-1.3218,0;6.9692,-.4572,0;9.8271,-4.8776,0;9.527,-5.5179,0;-.2499,-3.5756,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5192604_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.sdf

Formula	C₂₈H₃₄ClN₅O₄S
MW	572.12
InChIKey	XQOCHMOSHWIEJW-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	6.7391
PSA	121.9
MR	158.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.4425
PM7_Total_Energy_ev	-6453.81044
PM7_Electronic_Energy_ev	-63130.37269
PM7_Dipole_Debye	7.01237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	546.5
PM7_COSMO_Volue_cubic_ang	673.64
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.9308454896907215
OPENEYE_Name	ethyl 1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CN4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOC(=O)C1CCN(CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C28H34ClN5O4S/c1-4-38-27(35)21-13-15-34(16-14-21)18-20-9-11-22(12-10-20)31-28-30-17-23(29)26(33-28)32-24-7-5-6-8-25(24)39(36,37)19(2)3/h5-12,17,19,21H,4,13-16,18H2,1-3H3,(H2,30,31,32,33)/f/h31-32H
InChI_3D	1S/C28H34ClN5O4S/c1-4-38-27(35)21-13-15-34(16-14-21)18-20-9-11-22(12-10-20)31-28-30-17-23(29)26(33-28)32-24-7-5-6-8-25(24)39(36,37)19(2)3/h5-12,17,19,21H,4,13-16,18H2,1-3H3,(H2,30,31,32,33)
AuxInfo	1/1/N:23,24,25,27,1,2,5,8,3,4,6,7,18,19,20,21,9,26,28,10,22,11,14,12,13,15,17,16,39,29,33,32,30,31,34,35,36,37,38/E:(2,3)(9,10)(11,12)(13,14)(15,16)(36,37)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;;s10;s23;s24s25;s9d16;d15s16;s20s21s26;s12s15;s11s16;d17;;;s17s27;s13s28d35d36;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;4.9874,-.887,0;5.8592,.613,0;2.6025,-1.4924,0;4.1183,-.3819,0;4.9901,1.1181,0;2.6054,-3.4976,0;0,1.0051,0;5.8534,-.387,0;4.1153,.6232,0;1.7334,-1.9976,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;9.6609,-3.3426,0;9.3265,-1.4022,0;8.4547,-2.9023,0;8.4574,-.8971,0;7.5856,-2.3972,0;9.3207,-2.4022,0;8.4165,-5.388,0;-.8632,-4.5104,0;.5039,-4.8724,0;6.718,-.8895,0;9.3569,-5.0477,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;7.5826,-1.392,0;.8674,-1.4976,0;2.6023,1.5026,0;10.6454,-3.5181,0;.3634,-2.6407,0;1.3685,-4.3698,0;9.0167,-4.1074,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;4.9867,-1.387,0;6.2933,.8611,0;2.6017,-.9924,0;3.6853,-.6319,0;4.9931,1.6181,0;2.6083,-3.9976,0;-.4337,1.2538,0;9.8185,-1.4914,0;9.4993,-.933,0;8.1325,-3.2847,0;8.7757,-3.2856,0;8.7807,-.5157,0;8.1387,-.5119,0;7.0931,-2.3108,0;7.4142,-2.8668,0;9.8135,-2.3173,0;8.2464,-4.9178,0;8.5866,-5.8581,0;7.9464,-5.5581,0;-.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;6.4667,-1.3218,0;6.9692,-.4572,0;9.8271,-4.8776,0;9.527,-5.5179,0;-.2499,-3.5756,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5192604_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p0.sdf