CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192209_p0 (2534579)

Formula C₂₁H₂₅ClN₄O₂S

MW 432.97

InChIKey WRCBYLXCSNUGHJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.8377

PSA 91.54

MR 119.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74406

PM7_Total_Energy_ev -4693.60282

PM7_Electronic_Energy_ev -40216.64538

PM7_Dipole_Debye 2.96856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 434.24

PM7_COSMO_Volue_cubic_ang 512.23

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 3.523034178610805

OPENEYE_Name 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrole-2-carboxamide

SMILES c1cc(n(c1)Cc2cc(on2)c3ccc(s3)Cl)C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES CC(N1CCC(CC1)NC(=O)c1cccn1Cc1noc(c1)c1ccc(s1)Cl)C

InChI 1/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)

AuxInfo 1/1/N:18,19,1,3,2,4,13,14,6,15,16,5,20,21,17,10,9,7,8,11,12,29,25,22,24,23,26,27,28/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;d1;d5;d2s7;d3;s5;d4;s9;;;s13;s14;s13s14;;;s10;s18s19;d10;s6s9s20;s15s16s21;s12s17;d12;s7s22;s8s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;/rC:2.0285,-4.5522,0;5.9087,1.0859,0;1.1804,-4.0195,0;6.9081,1.1506,0;4.4908,-1.2229,0;2.7943,-3.9093,0;4.7351,-.2533,0;5.6644,.1162,0;1.4227,-3.0477,0;3.4914,-1.2876,0;7.2808,.221,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,3.7604,0;-1,3.7604,0;2.9582,-2.1336,0;0,3.7604,0;3.1187,-.358,0;2.425,-2.9796,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.8913,.2841,0;6.5082,-.4211,0;8.2502,-.0245,0;2.0628,-5.0511,0;5.5887,1.4701,0;.7166,-4.2063,0;7.1747,1.5736,0;4.8108,-1.6071,0;3.2791,-4.0316,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.5352,-1.867,0;3.3812,-2.4002,0;0,4.2604,0;1.6161,-1.2553,0;

Duplicates CHEMBL5192209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.sdf

Formula	C₂₁H₂₅ClN₄O₂S
MW	432.97
InChIKey	WRCBYLXCSNUGHJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.8377
PSA	91.54
MR	119.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74406
PM7_Total_Energy_ev	-4693.60282
PM7_Electronic_Energy_ev	-40216.64538
PM7_Dipole_Debye	2.96856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	434.24
PM7_COSMO_Volue_cubic_ang	512.23
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	3.523034178610805
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)pyrrole-2-carboxamide
SMILES	c1cc(n(c1)Cc2cc(on2)c3ccc(s3)Cl)C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	CC(N1CCC(CC1)NC(=O)c1cccn1Cc1noc(c1)c1ccc(s1)Cl)C
InChI	1/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H25ClN4O2S/c1-14(2)25-10-7-15(8-11-25)23-21(27)17-4-3-9-26(17)13-16-12-18(28-24-16)19-5-6-20(22)29-19/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3,(H,23,27)
AuxInfo	1/1/N:18,19,1,3,2,4,13,14,6,15,16,5,20,21,17,10,9,7,8,11,12,29,25,22,24,23,26,27,28/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;d1;d5;d2s7;d3;s5;d4;s9;;;s13;s14;s13s14;;;s10;s18s19;d10;s6s9s20;s15s16s21;s12s17;d12;s7s22;s8s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;/rC:2.0285,-4.5522,0;5.9087,1.0859,0;1.1804,-4.0195,0;6.9081,1.1506,0;4.4908,-1.2229,0;2.7943,-3.9093,0;4.7351,-.2533,0;5.6644,.1162,0;1.4227,-3.0477,0;3.4914,-1.2876,0;7.2808,.221,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,3.7604,0;-1,3.7604,0;2.9582,-2.1336,0;0,3.7604,0;3.1187,-.358,0;2.425,-2.9796,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.8913,.2841,0;6.5082,-.4211,0;8.2502,-.0245,0;2.0628,-5.0511,0;5.5887,1.4701,0;.7166,-4.2063,0;7.1747,1.5736,0;4.8108,-1.6071,0;3.2791,-4.0316,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.5352,-1.867,0;3.3812,-2.4002,0;0,4.2604,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5192209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p0.sdf