CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193867_p0 (2536421)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey RKEHKVIVRIYVOK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.7294

PSA 56.15

MR 94.5972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.12348

PM7_Total_Energy_ev -3738.05906

PM7_Electronic_Energy_ev -27545.41967

PM7_Dipole_Debye 8.24166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 355.85

PM7_COSMO_Volue_cubic_ang 390.06

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.375871015203531

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

SMILES c1ccc(c(c1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccccc1C

InChI 1/C19H19N3O2/c1-13-6-4-5-7-16(13)18(23)21-19-20-12-17(22(19)2)14-8-10-15(24-3)11-9-14/h4-12H,1-3H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C19H19N3O2/c1-13-6-4-5-7-16(13)18(23)21-19-20-12-17(22(19)2)14-8-10-15(24-3)11-9-14/h4-12H,1-3H3,(H,20,21,23)

AuxInfo 1/1/N:17,18,19,2,1,6,5,3,4,7,8,9,12,10,13,11,14,16,15,20,22,21,23,24/E:(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;s11;s12;;;s9d15;s14s15s18;s15s16;d16;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.1172,2.1887,0;5.8634,1.5229,0;-1.9986,.589,0;-1.4631,2.2392,0;4.1657,1.8809,0;5.656,.5393,0;-2.9548,.8992,0;-2.4193,2.5495,0;;-1.2577,1.2606,0;3.9583,.8973,0;4.7024,.2215,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;4.496,-.757,0;.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;5.2203,2.6779,0;6.3384,1.6789,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.7941,2.2154,0;6.0291,.2065,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;4.9853,-.8601,0;4.0068,-.6538,0;4.3929,-1.2462,0;-.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;

Duplicates CHEMBL5193867_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	RKEHKVIVRIYVOK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.7294
PSA	56.15
MR	94.5972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.12348
PM7_Total_Energy_ev	-3738.05906
PM7_Electronic_Energy_ev	-27545.41967
PM7_Dipole_Debye	8.24166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	355.85
PM7_COSMO_Volue_cubic_ang	390.06
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.375871015203531
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccccc1C
InChI	1/C19H19N3O2/c1-13-6-4-5-7-16(13)18(23)21-19-20-12-17(22(19)2)14-8-10-15(24-3)11-9-14/h4-12H,1-3H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C19H19N3O2/c1-13-6-4-5-7-16(13)18(23)21-19-20-12-17(22(19)2)14-8-10-15(24-3)11-9-14/h4-12H,1-3H3,(H,20,21,23)
AuxInfo	1/1/N:17,18,19,2,1,6,5,3,4,7,8,9,12,10,13,11,14,16,15,20,22,21,23,24/E:(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;s11;s12;;;s9d15;s14s15s18;s15s16;d16;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.1172,2.1887,0;5.8634,1.5229,0;-1.9986,.589,0;-1.4631,2.2392,0;4.1657,1.8809,0;5.656,.5393,0;-2.9548,.8992,0;-2.4193,2.5495,0;;-1.2577,1.2606,0;3.9583,.8973,0;4.7024,.2215,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;4.496,-.757,0;.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;5.2203,2.6779,0;6.3384,1.6789,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.7941,2.2154,0;6.0291,.2065,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;4.9853,-.8601,0;4.0068,-.6538,0;4.3929,-1.2462,0;-.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;
Duplicates	CHEMBL5193867_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p0.sdf