CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12291 (10044)

Formula C₁₅H₁₅N₃O₂

MW 269.3

InChIKey VAZAPHZUAVEOMC-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 3.2067

PSA 84.22

MR 79.3733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.3803

PM7_Total_Energy_ev -3194.45835

PM7_Electronic_Energy_ev -20923.64845

PM7_Dipole_Debye 4.87474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 300.6

PM7_COSMO_Volue_cubic_ang 321.79

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.584360131015696

OPENEYE_Name 4-acetamido-~{N}-(2-aminophenyl)benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)

AuxInfo 1/1/N:15,1,2,5,6,3,4,7,8,14,9,10,11,12,13,16,18,17,20,19/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;s14;s11;s12s13;s10s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,4.5104,0;-.866,6.5208,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,8.7708,0;.866,8.2708,0;1.735,2.0001,0;0,3.0104,0;-.866,8.2708,0;-1.7321,3.0104,0;0,9.7708,0;0,-.5,0;-1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;1.116,8.7038,0;.616,7.8378,0;1.299,8.0208,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;-1.299,8.5208,0;

Duplicates DB12291

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.sdf

Formula	C₁₅H₁₅N₃O₂
MW	269.3
InChIKey	VAZAPHZUAVEOMC-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	3.2067
PSA	84.22
MR	79.3733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.3803
PM7_Total_Energy_ev	-3194.45835
PM7_Electronic_Energy_ev	-20923.64845
PM7_Dipole_Debye	4.87474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	300.6
PM7_COSMO_Volue_cubic_ang	321.79
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.584360131015696
OPENEYE_Name	4-acetamido-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
AuxInfo	1/1/N:15,1,2,5,6,3,4,7,8,14,9,10,11,12,13,16,18,17,20,19/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;s14;s11;s12s13;s10s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,4.5104,0;-.866,6.5208,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,8.7708,0;.866,8.2708,0;1.735,2.0001,0;0,3.0104,0;-.866,8.2708,0;-1.7321,3.0104,0;0,9.7708,0;0,-.5,0;-1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;1.116,8.7038,0;.616,7.8378,0;1.299,8.0208,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;-1.299,8.5208,0;
Duplicates	DB12291
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12291.sdf