CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27440 (7604)

Formula C₈H₉NO₃

MW 167.16

InChIKey SXOPCLUOUFQBJV-KZFATGLANA-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 0.39

logP 1.5568

PSA 72.55

MR 44.2977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.67324

PM7_Total_Energy_ev -2176.2365

PM7_Electronic_Energy_ev -11093.15127

PM7_Dipole_Debye 1.60653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 187.85

PM7_COSMO_Volue_cubic_ang 190.83

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.7022221155037798

OPENEYE_Name 2-amino-3-methoxy-benzoic acid

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

Canonical_SMILES COc1cccc(c1N)C(=O)O

InChI 1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H

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

AuxInfo 1/1/N:8,1,2,3,4,6,5,7,9,10,11,12/E:(10,11)/F:8,1,2,3,4,6,5,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s5;d7;s7;s6s8;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;1.7328,-.0038,0;-.866,3.5104,0;1.735,2.0001,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;

Duplicates ChEBI27440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	SXOPCLUOUFQBJV-KZFATGLANA-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	0.39
logP	1.5568
PSA	72.55
MR	44.2977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.67324
PM7_Total_Energy_ev	-2176.2365
PM7_Electronic_Energy_ev	-11093.15127
PM7_Dipole_Debye	1.60653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	187.85
PM7_COSMO_Volue_cubic_ang	190.83
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.7022221155037798
OPENEYE_Name	2-amino-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)OC)N)C(=O)O
Canonical_SMILES	COc1cccc(c1N)C(=O)O
InChI	1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,6,5,7,9,10,11,12/E:(10,11)/F:8,1,2,3,4,6,5,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s5;d7;s7;s6s8;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;1.7328,-.0038,0;-.866,3.5104,0;1.735,2.0001,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;
Duplicates	ChEBI27440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27440.sdf