CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15745_p0_t0 (5135)

Formula C₆H₇NO₃

MW 141.13

InChIKey QCGTZPZKJPTAEP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 0.369

PSA 80.39

MR 34.6872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.41776

PM7_Total_Energy_ev -1902.60507

PM7_Electronic_Energy_ev -8080.84843

PM7_Dipole_Debye 6.67854

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 173.58

PM7_COSMO_Volue_cubic_ang 165

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.3770776683404145

OPENEYE_Name (2~{E},4~{Z})-2-amino-6-oxo-hexa-2,4-dienoic acid

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

Canonical_SMILES O=C/C=CC=C(/C(=O)O)N

InChI 1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9/rA:17nCCCCCCNOOOHHHHHHH/rB:w1;s1;s2;w3;s5;s5;d4;d6;s6;s1;s2;s3;s4;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;1,-1.7321,0;0,3.4641,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.25,2.1651,0;1.25,1.299,0;-1.75,3.0311,0;

Duplicates ChEBI15745_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.sdf

Formula	C₆H₇NO₃
MW	141.13
InChIKey	QCGTZPZKJPTAEP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	0.369
PSA	80.39
MR	34.6872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.41776
PM7_Total_Energy_ev	-1902.60507
PM7_Electronic_Energy_ev	-8080.84843
PM7_Dipole_Debye	6.67854
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	173.58
PM7_COSMO_Volue_cubic_ang	165
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.3770776683404145
OPENEYE_Name	(2~{E},4~{Z})-2-amino-6-oxo-hexa-2,4-dienoic acid
SMILES	C(=CC=O)C=C(C(=O)O)N
Canonical_SMILES	O=C/C=CC=C(/C(=O)O)N
InChI	1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9/rA:17nCCCCCCNOOOHHHHHHH/rB:w1;s1;s2;w3;s5;s5;d4;d6;s6;s1;s2;s3;s4;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;1,-1.7321,0;0,3.4641,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.25,2.1651,0;1.25,1.299,0;-1.75,3.0311,0;
Duplicates	ChEBI15745_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p0_t0.sdf