CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188293 (2530264)

Formula C₂₇H₃₂ClN₅O₄S

MW 558.09

InChIKey ABPWTZVCPCJUAN-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.02

logP 6.8706

PSA 121.9

MR 153.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.01353

PM7_Total_Energy_ev -6303.88694

PM7_Electronic_Energy_ev -60862.86918

PM7_Dipole_Debye 8.13491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 522.59

PM7_COSMO_Volue_cubic_ang 649.19

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 2.6640410342889265

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CCOC(=O)C1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C27H32ClN5O4S/c1-4-37-26(34)19-13-15-33(16-14-19)21-11-9-20(10-12-21)30-27-29-17-22(28)25(32-27)31-23-7-5-6-8-24(23)38(35,36)18(2)3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,31,32)/f/h30-31H

InChI_3D 1S/C27H32ClN5O4S/c1-4-37-26(34)19-13-15-33(16-14-19)21-11-9-20(10-12-21)30-27-29-17-22(28)25(32-27)31-23-7-5-6-8-24(23)38(35,36)18(2)3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,31,32)

AuxInfo 1/1/N:23,24,25,26,1,2,5,8,6,7,3,4,18,19,20,21,9,27,22,11,10,14,12,13,15,17,16,38,28,32,31,29,30,33,34,35,36,37/E:(2,3)(9,10)(11,12)(13,14)(15,16)(35,36)/F:m/E:m/CRV:38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;;s23;s24s25;s9d16;d15s16;s10s20s21;s12s15;s11s16;d17;;;s17s26;s13s27d34d35;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;s31;s32;/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;8.4031,-3.1685,0;7.8135,-.5228,0;6.9417,-2.0229,0;6.9444,-.0177,0;6.0726,-1.5178,0;7.8077,-1.5229,0;8.4393,-5.814,0;-.8632,-5.2604,0;.5039,-5.6224,0;8.099,-4.8736,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;.8674,-2.2476,0;2.6023,1.5026,0;9.3876,-3.344,0;.3634,-3.3907,0;1.3685,-5.1198,0;7.7588,-3.9333,0;.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;8.3055,-.612,0;7.9863,-.0537,0;6.6195,-2.4053,0;7.2627,-2.4062,0;7.2677,.3637,0;6.6257,.3675,0;5.5801,-1.4315,0;5.9011,-1.9875,0;8.3004,-1.4379,0;8.9094,-5.6439,0;7.9691,-5.9841,0;8.6094,-6.2841,0;-.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;7.6289,-5.0437,0;8.5692,-4.7035,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5188293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.sdf

Formula	C₂₇H₃₂ClN₅O₄S
MW	558.09
InChIKey	ABPWTZVCPCJUAN-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.02
logP	6.8706
PSA	121.9
MR	153.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.01353
PM7_Total_Energy_ev	-6303.88694
PM7_Electronic_Energy_ev	-60862.86918
PM7_Dipole_Debye	8.13491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	522.59
PM7_COSMO_Volue_cubic_ang	649.19
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	2.6640410342889265
OPENEYE_Name	ethyl 1-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)C(=O)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOC(=O)C1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C27H32ClN5O4S/c1-4-37-26(34)19-13-15-33(16-14-19)21-11-9-20(10-12-21)30-27-29-17-22(28)25(32-27)31-23-7-5-6-8-24(23)38(35,36)18(2)3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,31,32)/f/h30-31H
InChI_3D	1S/C27H32ClN5O4S/c1-4-37-26(34)19-13-15-33(16-14-19)21-11-9-20(10-12-21)30-27-29-17-22(28)25(32-27)31-23-7-5-6-8-24(23)38(35,36)18(2)3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,31,32)
AuxInfo	1/1/N:23,24,25,26,1,2,5,8,6,7,3,4,18,19,20,21,9,27,22,11,10,14,12,13,15,17,16,38,28,32,31,29,30,33,34,35,36,37/E:(2,3)(9,10)(11,12)(13,14)(15,16)(35,36)/F:m/E:m/CRV:38.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;s6d7;d5;d8s12;d9;s14;;;;;s18;s19;s17s18s19;;;;s23;s24s25;s9d16;d15s16;s10s20s21;s12s15;s11s16;d17;;;s17s26;s13s27d34d35;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;s31;s32;/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;8.4031,-3.1685,0;7.8135,-.5228,0;6.9417,-2.0229,0;6.9444,-.0177,0;6.0726,-1.5178,0;7.8077,-1.5229,0;8.4393,-5.814,0;-.8632,-5.2604,0;.5039,-5.6224,0;8.099,-4.8736,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;.8674,-2.2476,0;2.6023,1.5026,0;9.3876,-3.344,0;.3634,-3.3907,0;1.3685,-5.1198,0;7.7588,-3.9333,0;.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;8.3055,-.612,0;7.9863,-.0537,0;6.6195,-2.4053,0;7.2627,-2.4062,0;7.2677,.3637,0;6.6257,.3675,0;5.5801,-1.4315,0;5.9011,-1.9875,0;8.3004,-1.4379,0;8.9094,-5.6439,0;7.9691,-5.9841,0;8.6094,-6.2841,0;-.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;7.6289,-5.0437,0;8.5692,-4.7035,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5188293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188293.sdf