CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6704_t0 (2990)

Formula C₁₆H₁₃N₃O₃

MW 295.3

InChIKey OPXLLQIJSORQAM-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0452

PSA 84.08

MR 81.7549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.11816

PM7_Total_Energy_ev -3584.23152

PM7_Electronic_Energy_ev -23844.42384

PM7_Dipole_Debye 5.23945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 313.17

PM7_COSMO_Volue_cubic_ang 331.81

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.9768727944682882

OPENEYE_Name methyl ~{N}-(5-benzoyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1ccc(cc1)C(=O)c2ccc3c(c2)nc([nH]3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1

InChI 1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H

InChI_3D 1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,11,14,13,15,18,17,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9s10;;;s11d13;s12s13;s13s15;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;-2.3894,.371,0;-3.2548,-1.1328,0;;.868,.5079,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8639,-2.507,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates ChEBI6704_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.sdf

Formula	C₁₆H₁₃N₃O₃
MW	295.3
InChIKey	OPXLLQIJSORQAM-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0452
PSA	84.08
MR	81.7549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.11816
PM7_Total_Energy_ev	-3584.23152
PM7_Electronic_Energy_ev	-23844.42384
PM7_Dipole_Debye	5.23945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	313.17
PM7_COSMO_Volue_cubic_ang	331.81
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.9768727944682882
OPENEYE_Name	methyl ~{N}-(5-benzoyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1ccc(cc1)C(=O)c2ccc3c(c2)nc([nH]3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1
InChI	1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H
InChI_3D	1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,11,14,13,15,18,17,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9s10;;;s11d13;s12s13;s13s15;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;-2.3894,.371,0;-3.2548,-1.1328,0;;.868,.5079,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8639,-2.507,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	ChEBI6704_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6704_t0.sdf