CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15745_p7_t0 (5137)

Formula C₆H₇NO₃

MW 141.13

InChIKey QCGTZPZKJPTAEP-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP -1.0481

PSA 82.01

MR 35.9449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.6771

PM7_Total_Energy_ev -1901.14304

PM7_Electronic_Energy_ev -8063.92404

PM7_Dipole_Debye 10.18806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 174.03

PM7_COSMO_Volue_cubic_ang 165.34

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.819

PM7_Electronigativity_ev 5.819

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 4.109315655339806

OPENEYE_Name (2~{E},4~{Z})-2-azaniumyl-6-oxo-hexa-2,4-dienoate

SMILES C(=CC=O)C=C(C(=O)[O-])[NH3+]

Canonical_SMILES O=C/C=CC=C(/C(=O)O)[NH3+]

InChI 1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/f/h7H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:17nCCCCCCN+OOO-HHHHHHH/rB:w1;s1;s2;w3;s5;s5;d4;d6;s6;s1;s2;s3;s4;s7;s7;s7;/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;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;

Duplicates ChEBI15745_p7_t0;ChEBI57495_p7_t0;ChEBI77634_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.sdf

Formula	C₆H₇NO₃
MW	141.13
InChIKey	QCGTZPZKJPTAEP-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	-1.0481
PSA	82.01
MR	35.9449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.6771
PM7_Total_Energy_ev	-1901.14304
PM7_Electronic_Energy_ev	-8063.92404
PM7_Dipole_Debye	10.18806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	174.03
PM7_COSMO_Volue_cubic_ang	165.34
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.819
PM7_Electronigativity_ev	5.819
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	4.109315655339806
OPENEYE_Name	(2~{E},4~{Z})-2-azaniumyl-6-oxo-hexa-2,4-dienoate
SMILES	C(=CC=O)C=C(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C/C=CC=C(/C(=O)O)[NH3+]
InChI	1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p+1/b2-1-,5-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(9,10)/F:m/E:m/rA:17nCCCCCCN+OOO-HHHHHHH/rB:w1;s1;s2;w3;s5;s5;d4;d6;s6;s1;s2;s3;s4;s7;s7;s7;/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;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;
Duplicates	ChEBI15745_p7_t0;ChEBI57495_p7_t0;ChEBI77634_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15745_p7_t0.sdf