CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180662 (96461)

Formula C₈H₈NO₄

MW 182.16

InChIKey GLNDMRAULQPRMT-XJIWPMPYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 1.2624

PSA 92.78

MR 46.3207

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.17835

PM7_Total_Energy_ev -2459.84227

PM7_Electronic_Energy_ev -12579.2968

PM7_Dipole_Debye 12.32947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.925

PM7_LUMO_Energy_ev 3.279

PM7_COSMO_Area_square_ang 194.06

PM7_COSMO_Volue_cubic_ang 197.82

PM7_Electron_Affinity_ev -3.279

PM7_Ionization_Energy_ev 4.925

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -0.823

PM7_Electronigativity_ev 0.823

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 0.08256082398829839

OPENEYE_Name 3-amino-2-hydroxy-4-methoxy-benzoate

SMILES c1cc(c(c(c1C(=O)[O-])O)N)OC

Canonical_SMILES COc1ccc(c(c1N)O)C(=O)O

InChI 1/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO4/q-1

InChI_3D 1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,5,4,6,7,9,12,10,11,13/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;;s4;s7;d7;s6;s5s8;s1;s2;s8;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI180662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.sdf

Formula	C₈H₈NO₄
MW	182.16
InChIKey	GLNDMRAULQPRMT-XJIWPMPYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	1.2624
PSA	92.78
MR	46.3207
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.17835
PM7_Total_Energy_ev	-2459.84227
PM7_Electronic_Energy_ev	-12579.2968
PM7_Dipole_Debye	12.32947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.925
PM7_LUMO_Energy_ev	3.279
PM7_COSMO_Area_square_ang	194.06
PM7_COSMO_Volue_cubic_ang	197.82
PM7_Electron_Affinity_ev	-3.279
PM7_Ionization_Energy_ev	4.925
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-0.823
PM7_Electronigativity_ev	0.823
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	0.08256082398829839
OPENEYE_Name	3-amino-2-hydroxy-4-methoxy-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])O)N)OC
Canonical_SMILES	COc1ccc(c(c1N)O)C(=O)O
InChI	1/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO4/q-1
InChI_3D	1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,5,4,6,7,9,12,10,11,13/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;;s4;s7;d7;s6;s5s8;s1;s2;s8;s8;s8;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI180662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180662.sdf