CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03073 (3349)

Formula C₈H₉NO₂

MW 151.16

InChIKey VKPLPDIMEREJJF-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 1.4944

PSA 52.32

MR 41.0289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.13719

PM7_Total_Energy_ev -1880.74818

PM7_Electronic_Energy_ev -9195.95412

PM7_Dipole_Debye 4.90484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 183.99

PM7_COSMO_Volue_cubic_ang 181.84

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 2.712224039990911

OPENEYE_Name 3-methoxybenzamide

SMILES c1cc(cc(c1)OC)C(=O)N

Canonical_SMILES COc1cccc(c1)C(=O)N

InChI 1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/F:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates DB03073

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	VKPLPDIMEREJJF-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	1.4944
PSA	52.32
MR	41.0289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.13719
PM7_Total_Energy_ev	-1880.74818
PM7_Electronic_Energy_ev	-9195.95412
PM7_Dipole_Debye	4.90484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	183.99
PM7_COSMO_Volue_cubic_ang	181.84
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	2.712224039990911
OPENEYE_Name	3-methoxybenzamide
SMILES	c1cc(cc(c1)OC)C(=O)N
Canonical_SMILES	COc1cccc(c1)C(=O)N
InChI	1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/F:m/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;d7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	DB03073
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03073.sdf