CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29514_p0_t0 (8695)

Formula C₇H₉NO₄

MW 171.15

InChIKey NTKDYXWKDJOXSZ-WXRBYKJCNA-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 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -0.6413

PSA 100.62

MR 39.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.09291

PM7_Total_Energy_ev -2348.5444

PM7_Electronic_Energy_ev -11719.11047

PM7_Dipole_Debye 2.66918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 185.49

PM7_COSMO_Volue_cubic_ang 190.41

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -5.9305

PM7_Electronigativity_ev 5.9305

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 4.075887153783753

OPENEYE_Name (4~{S},5~{R})-5-amino-4-hydroxy-3-oxo-cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1=O)O)N)C(=O)O

Canonical_SMILES N[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O

InChI 1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

AuxInfo 1/1/N:5,1,2,7,3,6,4,8,9,12,10,11/E:(11,12)/F:5,1,2,7,3,6,4,8,9,12,11,10/rA:21cCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s7;d3;d4;s4;s6;s1;s5;s5;s6;s7;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;-1.6197,3.261,0;-2.164,-1.2544,0;1.9652,3.2297,0;

Duplicates ChEBI29514_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.sdf

Formula	C₇H₉NO₄
MW	171.15
InChIKey	NTKDYXWKDJOXSZ-WXRBYKJCNA-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	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-0.6413
PSA	100.62
MR	39.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.09291
PM7_Total_Energy_ev	-2348.5444
PM7_Electronic_Energy_ev	-11719.11047
PM7_Dipole_Debye	2.66918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	185.49
PM7_COSMO_Volue_cubic_ang	190.41
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-5.9305
PM7_Electronigativity_ev	5.9305
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	4.075887153783753
OPENEYE_Name	(4~{S},5~{R})-5-amino-4-hydroxy-3-oxo-cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1=O)O)N)C(=O)O
Canonical_SMILES	N[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1
AuxInfo	1/1/N:5,1,2,7,3,6,4,8,9,12,10,11/E:(11,12)/F:5,1,2,7,3,6,4,8,9,12,11,10/rA:21cCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s7;d3;d4;s4;s6;s1;s5;s5;s6;s7;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;-1.6197,3.261,0;-2.164,-1.2544,0;1.9652,3.2297,0;
Duplicates	ChEBI29514_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p0_t0.sdf