CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2085 (456)

Formula C₈H₉NO₄

MW 183.16

InChIKey NTAPPSMRVZNEPP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 1.2624

PSA 92.78

MR 46.3207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.46102

PM7_Total_Energy_ev -2471.51389

PM7_Electronic_Energy_ev -12719.60695

PM7_Dipole_Debye 3.63452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 198.88

PM7_COSMO_Volue_cubic_ang 201.03

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.672985406437534

OPENEYE_Name 2-amino-3-hydroxy-5-methoxy-benzoic acid

SMILES c1c(c(c(cc1OC)O)N)C(=O)O

Canonical_SMILES COc1cc(O)c(c(c1)C(=O)O)N

InChI 1/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H

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

AuxInfo 1/1/N:8,1,2,5,3,6,4,7,9,11,10,12,13/E:(11,12)/F:8,1,2,5,3,6,4,7,9,11,12,10,13/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;s4;d7;s6;s7;s5s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;0,3.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates ChEBI2085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	NTAPPSMRVZNEPP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	1.2624
PSA	92.78
MR	46.3207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.46102
PM7_Total_Energy_ev	-2471.51389
PM7_Electronic_Energy_ev	-12719.60695
PM7_Dipole_Debye	3.63452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	198.88
PM7_COSMO_Volue_cubic_ang	201.03
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.672985406437534
OPENEYE_Name	2-amino-3-hydroxy-5-methoxy-benzoic acid
SMILES	c1c(c(c(cc1OC)O)N)C(=O)O
Canonical_SMILES	COc1cc(O)c(c(c1)C(=O)O)N
InChI	1/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,5,3,6,4,7,9,11,10,12,13/E:(11,12)/F:8,1,2,5,3,6,4,7,9,11,12,10,13/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;s4;d7;s6;s7;s5s8;s1;s2;s8;s8;s8;s9;s9;s11;s12;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;0,3.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	ChEBI2085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2085.sdf