CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197798_p7 (2540692)

Formula C₁₈H₁₇ClN₃O₂

MW 342.8

InChIKey INYVLFRWWJARSA-JOCOYBBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.2886

PSA 59.05

MR 95.6039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.50195

PM7_Total_Energy_ev -3849.07385

PM7_Electronic_Energy_ev -27522.74206

PM7_Dipole_Debye 4.33543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.882

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 359.36

PM7_COSMO_Volue_cubic_ang 391.48

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 11.882

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -8.0635

PM7_Electronigativity_ev 8.0635

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 8.513818547859106

OPENEYE_Name 4-chloro-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide

SMILES c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ccc(cc1)Cl

InChI 1/C18H16ClN3O2/c1-22-16(12-5-9-15(24-2)10-6-12)11-20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17ClN3O2/h20-21H/q+1

InChI_3D 1S/C18H17ClN3O2/c1-22-16(12-5-9-15(24-2)10-6-12)11-20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11,20H,1-2H3,(H,21,23)

AuxInfo 1/1/N:17,18,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,24,19,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5197798_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.sdf

Formula	C₁₈H₁₇ClN₃O₂
MW	342.8
InChIKey	INYVLFRWWJARSA-JOCOYBBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.2886
PSA	59.05
MR	95.6039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.50195
PM7_Total_Energy_ev	-3849.07385
PM7_Electronic_Energy_ev	-27522.74206
PM7_Dipole_Debye	4.33543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.882
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	359.36
PM7_COSMO_Volue_cubic_ang	391.48
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	11.882
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-8.0635
PM7_Electronigativity_ev	8.0635
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	8.513818547859106
OPENEYE_Name	4-chloro-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(n1C)NC(=O)c1ccc(cc1)Cl
InChI	1/C18H16ClN3O2/c1-22-16(12-5-9-15(24-2)10-6-12)11-20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17ClN3O2/h20-21H/q+1
InChI_3D	1S/C18H17ClN3O2/c1-22-16(12-5-9-15(24-2)10-6-12)11-20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11,20H,1-2H3,(H,21,23)
AuxInfo	1/1/N:17,18,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,24,19,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;s9d15;s14s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5197798_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197798_p7.sdf