CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193867_p7 (2536422)

Formula C₁₉H₂₀N₃O₂

MW 322.39

InChIKey RKEHKVIVRIYVOK-ZLRDNGKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

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 3.96

logP 3.9436

PSA 59.05

MR 95.5599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.55815

PM7_Total_Energy_ev -3745.81414

PM7_Electronic_Energy_ev -27961.40619

PM7_Dipole_Debye 3.33848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.822

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 355.5

PM7_COSMO_Volue_cubic_ang 388.09

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 11.822

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 7.982727908313114

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

SMILES c1ccc(c(c1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(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)/p+1/fC19H20N3O2/h20-21H/q+1

InChI_3D 1S/C19H20N3O2/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/h4-12,20H,1-3H3,(H,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:44nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.2948,-.4048,0;

Duplicates CHEMBL5193867_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.sdf

Formula	C₁₉H₂₀N₃O₂
MW	322.39
InChIKey	RKEHKVIVRIYVOK-ZLRDNGKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
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	3.96
logP	3.9436
PSA	59.05
MR	95.5599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.55815
PM7_Total_Energy_ev	-3745.81414
PM7_Electronic_Energy_ev	-27961.40619
PM7_Dipole_Debye	3.33848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.822
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	355.5
PM7_COSMO_Volue_cubic_ang	388.09
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	11.822
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	7.982727908313114
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(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)/p+1/fC19H20N3O2/h20-21H/q+1
InChI_3D	1S/C19H20N3O2/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/h4-12,20H,1-3H3,(H,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:44nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.2948,-.4048,0;
Duplicates	CHEMBL5193867_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193867_p7.sdf