CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192209_p7 (2534580)

Formula C₂₁H₂₆ClN₄O₂S

MW 433.98

InChIKey WRCBYLXCSNUGHJ-PMDSHUBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.0519

PSA 92.74

MR 120.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.44467

PM7_Total_Energy_ev -4700.83599

PM7_Electronic_Energy_ev -42339.44864

PM7_Dipole_Debye 14.87452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.4

PM7_LUMO_Energy_ev -3.672

PM7_COSMO_Area_square_ang 409.4

PM7_COSMO_Volue_cubic_ang 518.49

PM7_Electron_Affinity_ev 3.672

PM7_Ionization_Energy_ev 11.4

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 7.348770186335404

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

SMILES c1cc(n(c1)Cc2cc(on2)c3ccc(s3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1cccc1C(=O)N[C@@H]1CC[N@H+](CC1)C(C)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)/p+1/fC21H26ClN4O2S/h23,25H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;-1.7718,4.1135,0;-.3627,3.9931,0;2.9582,-2.1336,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.5352,-1.867,0;3.3812,-2.4002,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5192209_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.sdf

Formula	C₂₁H₂₆ClN₄O₂S
MW	433.98
InChIKey	WRCBYLXCSNUGHJ-PMDSHUBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.0519
PSA	92.74
MR	120.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.44467
PM7_Total_Energy_ev	-4700.83599
PM7_Electronic_Energy_ev	-42339.44864
PM7_Dipole_Debye	14.87452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.4
PM7_LUMO_Energy_ev	-3.672
PM7_COSMO_Area_square_ang	409.4
PM7_COSMO_Volue_cubic_ang	518.49
PM7_Electron_Affinity_ev	3.672
PM7_Ionization_Energy_ev	11.4
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	7.348770186335404
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrole-2-carboxamide
SMILES	c1cc(n(c1)Cc2cc(on2)c3ccc(s3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1cccc1C(=O)N[C@@H]1CC[N@H+](CC1)C(C)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)/p+1/fC21H26ClN4O2S/h23,25H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;;-1.7718,4.1135,0;-.3627,3.9931,0;2.9582,-2.1336,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.5352,-1.867,0;3.3812,-2.4002,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5192209_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192209_p7.sdf