CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194931 (108118)

Formula C₈H₉NO₂

MW 151.16

InChIKey VZDNXXPBYLGWOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 0.94

logP 1.6366

PSA 52.32

MR 42.1259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.31813

PM7_Total_Energy_ev -1880.84262

PM7_Electronic_Energy_ev -9215.70257

PM7_Dipole_Debye 2.06247

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 185.45

PM7_COSMO_Volue_cubic_ang 181.41

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.517545922138721

OPENEYE_Name methyl 3-aminobenzoate

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

Canonical_SMILES COC(=O)c1cccc(c1)N

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

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

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;d7;s7s8;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;.8646,-1.5025,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI194931

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	VZDNXXPBYLGWOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	0.94
logP	1.6366
PSA	52.32
MR	42.1259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.31813
PM7_Total_Energy_ev	-1880.84262
PM7_Electronic_Energy_ev	-9215.70257
PM7_Dipole_Debye	2.06247
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	185.45
PM7_COSMO_Volue_cubic_ang	181.41
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.517545922138721
OPENEYE_Name	methyl 3-aminobenzoate
SMILES	c1cc(cc(c1)N)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)N
InChI	1/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
InChI_3D	1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;d7;s7s8;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;.8646,-1.5025,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI194931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194931.sdf