CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181435 (96983)

Formula C₈H₉NO₃

MW 167.16

InChIKey UMKSAURFQFUULT-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 -104.19528

PM7_Total_Energy_ev -2176.22603

PM7_Electronic_Energy_ev -10933.73722

PM7_Dipole_Debye 2.89658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 190.54

PM7_COSMO_Volue_cubic_ang 189.91

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.606207200997768

OPENEYE_Name 2-amino-5-methoxy-benzoic acid

SMILES c1cc(cc(c1N)C(=O)O)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)O)N

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

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

AuxInfo 1/1/N:8,2,1,3,6,4,5,7,9,10,11,12/E:(10,11)/F:8,2,1,3,6,4,5,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5;d7;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/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;0,-1,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;3.0322,.2444,0;

Duplicates ChEBI181435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	UMKSAURFQFUULT-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	-104.19528
PM7_Total_Energy_ev	-2176.22603
PM7_Electronic_Energy_ev	-10933.73722
PM7_Dipole_Debye	2.89658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	190.54
PM7_COSMO_Volue_cubic_ang	189.91
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.606207200997768
OPENEYE_Name	2-amino-5-methoxy-benzoic acid
SMILES	c1cc(cc(c1N)C(=O)O)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)O)N
InChI	1/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,3,6,4,5,7,9,10,11,12/E:(10,11)/F:8,2,1,3,6,4,5,7,9,11,10,12/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5;d7;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;/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;0,-1,0;1.7313,-1.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;3.0322,.2444,0;
Duplicates	ChEBI181435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181435.sdf