CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195603_p7 (2538341)

Formula C₁₇H₁₅ClN₃O

MW 312.78

InChIKey HGPBCLRYIIJBJF-ZBOITTANNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.28

PSA 49.82

MR 89.1119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.5438

PM7_Total_Energy_ev -3404.05651

PM7_Electronic_Energy_ev -23842.34021

PM7_Dipole_Debye 7.32625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.565

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 330

PM7_COSMO_Volue_cubic_ang 359.15

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 12.565

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -8.448

PM7_Electronigativity_ev 8.448

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 8.667561816856935

OPENEYE_Name 3-chloro-~{N}-(1-methyl-5-phenyl-imidazol-3-ium-2-yl)benzamide

SMILES c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cccc(c3)Cl

Canonical_SMILES Clc1cccc(c1)C(=O)Nc1[nH]cc(n1C)c1ccccc1

InChI 1/C17H14ClN3O/c1-21-15(12-6-3-2-4-7-12)11-19-17(21)20-16(22)13-8-5-9-14(18)10-13/h2-11H,1H3,(H,19,20,22)/p+1/fC17H15ClN3O/h19-20H/q+1

InChI_3D 1S/C17H15ClN3O/c1-21-15(12-6-3-2-4-7-12)11-19-17(21)20-16(22)13-8-5-9-14(18)10-13/h2-11,19H,1H3,(H,20,22)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,22,18,20,19,21/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10s11;;s12;;s10d15;s14s15s17;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s20;s18;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;5.6544,.5319,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.7015,.2282,0;5.8661,1.5145,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;5.3356,3.1711,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;6.0245,.1957,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.5962,-.2606,0;6.3425,1.6663,0;3.7984,2.2144,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5195603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.sdf

Formula	C₁₇H₁₅ClN₃O
MW	312.78
InChIKey	HGPBCLRYIIJBJF-ZBOITTANNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.28
PSA	49.82
MR	89.1119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.5438
PM7_Total_Energy_ev	-3404.05651
PM7_Electronic_Energy_ev	-23842.34021
PM7_Dipole_Debye	7.32625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.565
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	330
PM7_COSMO_Volue_cubic_ang	359.15
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	12.565
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-8.448
PM7_Electronigativity_ev	8.448
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	8.667561816856935
OPENEYE_Name	3-chloro-~{N}-(1-methyl-5-phenyl-imidazol-3-ium-2-yl)benzamide
SMILES	c1ccc(cc1)c2c[nH+]c(n2C)NC(=O)c3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)C(=O)Nc1[nH]cc(n1C)c1ccccc1
InChI	1/C17H14ClN3O/c1-21-15(12-6-3-2-4-7-12)11-19-17(21)20-16(22)13-8-5-9-14(18)10-13/h2-11H,1H3,(H,19,20,22)/p+1/fC17H15ClN3O/h19-20H/q+1
InChI_3D	1S/C17H15ClN3O/c1-21-15(12-6-3-2-4-7-12)11-19-17(21)20-16(22)13-8-5-9-14(18)10-13/h2-11,19H,1H3,(H,20,22)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,22,18,20,19,21/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10s11;;s12;;s10d15;s14s15s17;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s20;s18;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;5.6544,.5319,0;-1.4728,2.2424,0;-2.0083,.5921,0;4.7015,.2282,0;5.8661,1.5145,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;5.3356,3.1711,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;6.0245,.1957,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.5962,-.2606,0;6.3425,1.6663,0;3.7984,2.2144,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5195603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195603_p7.sdf