CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34904 (11339)

Formula C₈H₉NO₃

MW 167.16

InChIKey VNQABZCSYCTZMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.3422

PSA 72.55

MR 44.1489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.5191

PM7_Total_Energy_ev -2176.16728

PM7_Electronic_Energy_ev -10837.28212

PM7_Dipole_Debye 2.34103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 194.02

PM7_COSMO_Volue_cubic_ang 191.88

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.489145153125791

OPENEYE_Name methyl 3-amino-4-hydroxy-benzoate

SMILES c1cc(c(cc1C(=O)OC)N)O

Canonical_SMILES COC(=O)c1ccc(c(c1)N)O

InChI 1/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3

InChI_3D 1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s5;d7;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-2.5,0;1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI34904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	VNQABZCSYCTZMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.3422
PSA	72.55
MR	44.1489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.5191
PM7_Total_Energy_ev	-2176.16728
PM7_Electronic_Energy_ev	-10837.28212
PM7_Dipole_Debye	2.34103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	194.02
PM7_COSMO_Volue_cubic_ang	191.88
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.489145153125791
OPENEYE_Name	methyl 3-amino-4-hydroxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC)N)O
Canonical_SMILES	COC(=O)c1ccc(c(c1)N)O
InChI	1/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
InChI_3D	1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;s5;d7;s6;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-2.5,0;1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI34904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34904.sdf