CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192604_p7 (2535009)

Formula C₂₈H₃₅ClN₅O₄S

MW 573.13

InChIKey XQOCHMOSHWIEJW-XASOQTDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 6.9533

PSA 123.1

MR 159.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.81034

PM7_Total_Energy_ev -6461.28071

PM7_Electronic_Energy_ev -63290.13629

PM7_Dipole_Debye 23.50733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 551.44

PM7_COSMO_Volue_cubic_ang 670.54

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -7.2885

PM7_Electronigativity_ev 7.2885

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 7.4390466671334545

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

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

Canonical_SMILES CCOC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC28H35ClN5O4S/h31-32,34H/q+1

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)/p+1

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:3.4685,-2.7424,0;3.4744,-3.7424,0;4.3389,-.5102,0;5.2108,.9899,0;2.6025,-2.2424,0;3.4699,-.005,0;4.3417,1.495,0;2.6054,-4.2476,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;1.7334,-2.7476,0;1.7305,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;10.4299,-1.5428,0;8.2744,.1007,0;8.5742,-1.6083,0;7.2844,-.073,0;7.5841,-1.7819,0;8.9143,-.6679,0;12.162,-3.5427,0;-.8632,-5.2604,0;.5039,-5.6224,0;6.0696,-.5126,0;11.296,-3.0428,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;6.9341,-1.0151,0;.8674,-2.2476,0;2.6023,1.5026,0;11.2959,-1.0428,0;.3634,-3.3907,0;1.3685,-5.1198,0;10.4299,-2.5428,0;.8659,-4.2553,0;-.8653,-.5012,0;3.9008,-2.4911,0;3.9085,-3.9905,0;4.3382,-1.0102,0;5.6449,1.238,0;2.6017,-1.7424,0;3.0369,-.2551,0;4.3446,1.995,0;2.6083,-4.7476,0;-.4337,1.2538,0;8.7082,.3494,0;8.1043,.5708,0;8.5742,-2.1083,0;9.0666,-1.6946,0;7.2858,.427,0;6.7924,.0162,0;7.1518,-2.0332,0;7.7556,-2.2516,0;9.2364,-.2854,0;12.412,-3.1097,0;11.9121,-3.9757,0;12.5951,-3.7927,0;-.6119,-5.6927,0;-1.1145,-4.8281,0;-1.2955,-5.5117,0;.0716,-5.8737,0;.9362,-5.3711,0;.7552,-6.0547,0;5.8183,-.9449,0;6.3208,-.0803,0;11.546,-2.6097,0;11.046,-3.4758,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;6.6131,-1.3985,0;

Duplicates CHEMBL5192604_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.sdf

Formula	C₂₈H₃₅ClN₅O₄S
MW	573.13
InChIKey	XQOCHMOSHWIEJW-XASOQTDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	6.9533
PSA	123.1
MR	159.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.81034
PM7_Total_Energy_ev	-6461.28071
PM7_Electronic_Energy_ev	-63290.13629
PM7_Dipole_Debye	23.50733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	551.44
PM7_COSMO_Volue_cubic_ang	670.54
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-7.2885
PM7_Electronigativity_ev	7.2885
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	7.4390466671334545
OPENEYE_Name	ethyl 1-[[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-1-ium-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C[NH+]4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC28H35ClN5O4S/h31-32,34H/q+1
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)/p+1
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:3.4685,-2.7424,0;3.4744,-3.7424,0;4.3389,-.5102,0;5.2108,.9899,0;2.6025,-2.2424,0;3.4699,-.005,0;4.3417,1.495,0;2.6054,-4.2476,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;1.7334,-2.7476,0;1.7305,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;10.4299,-1.5428,0;8.2744,.1007,0;8.5742,-1.6083,0;7.2844,-.073,0;7.5841,-1.7819,0;8.9143,-.6679,0;12.162,-3.5427,0;-.8632,-5.2604,0;.5039,-5.6224,0;6.0696,-.5126,0;11.296,-3.0428,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;6.9341,-1.0151,0;.8674,-2.2476,0;2.6023,1.5026,0;11.2959,-1.0428,0;.3634,-3.3907,0;1.3685,-5.1198,0;10.4299,-2.5428,0;.8659,-4.2553,0;-.8653,-.5012,0;3.9008,-2.4911,0;3.9085,-3.9905,0;4.3382,-1.0102,0;5.6449,1.238,0;2.6017,-1.7424,0;3.0369,-.2551,0;4.3446,1.995,0;2.6083,-4.7476,0;-.4337,1.2538,0;8.7082,.3494,0;8.1043,.5708,0;8.5742,-2.1083,0;9.0666,-1.6946,0;7.2858,.427,0;6.7924,.0162,0;7.1518,-2.0332,0;7.7556,-2.2516,0;9.2364,-.2854,0;12.412,-3.1097,0;11.9121,-3.9757,0;12.5951,-3.7927,0;-.6119,-5.6927,0;-1.1145,-4.8281,0;-1.2955,-5.5117,0;.0716,-5.8737,0;.9362,-5.3711,0;.7552,-6.0547,0;5.8183,-.9449,0;6.3208,-.0803,0;11.546,-2.6097,0;11.046,-3.4758,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;6.6131,-1.3985,0;
Duplicates	CHEMBL5192604_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192604_p7.sdf