CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16886_p0_t0 (5980)

Formula C₆H₇NO₄

MW 157.13

InChIKey ZRHONLCTYUYMIQ-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.56

logP 0.2547

PSA 100.62

MR 36.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.47276

PM7_Total_Energy_ev -2198.79314

PM7_Electronic_Energy_ev -9499.05481

PM7_Dipole_Debye 3.57468

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 185.39

PM7_COSMO_Volue_cubic_ang 176.28

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.3927484025559105

OPENEYE_Name (2~{Z},4~{E})-2-aminohexa-2,4-dienedioic acid

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

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

InChI 1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,10,9,11/E:(8,9)(10,11)/F:1,3,2,4,5,6,7,10,8,11,9/rA:18nCCCCCCNOOOOHHHHHHH/rB:w1;s1;w3;s2;s4;s4;d5;d6;s5;s6;s1;s2;s3;s7;s7;s10;s11;/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;-.5,-2.5981,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,2.1651,0;1.25,1.299,0;-.25,-3.0311,0;-1.75,3.0311,0;

Duplicates ChEBI16886_p0_t0;ChEBI189697_p0_t0;ChEBI189698_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.sdf

Formula	C₆H₇NO₄
MW	157.13
InChIKey	ZRHONLCTYUYMIQ-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.56
logP	0.2547
PSA	100.62
MR	36.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.47276
PM7_Total_Energy_ev	-2198.79314
PM7_Electronic_Energy_ev	-9499.05481
PM7_Dipole_Debye	3.57468
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	185.39
PM7_COSMO_Volue_cubic_ang	176.28
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.3927484025559105
OPENEYE_Name	(2~{Z},4~{E})-2-aminohexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C=C(C(=O)O)N
Canonical_SMILES	OC(=O)/C=C/C=C(/C(=O)O)N
InChI	1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,10,9,11/E:(8,9)(10,11)/F:1,3,2,4,5,6,7,10,8,11,9/rA:18nCCCCCCNOOOOHHHHHHH/rB:w1;s1;w3;s2;s4;s4;d5;d6;s5;s6;s1;s2;s3;s7;s7;s10;s11;/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;-.5,-2.5981,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,2.1651,0;1.25,1.299,0;-.25,-3.0311,0;-1.75,3.0311,0;
Duplicates	ChEBI16886_p0_t0;ChEBI189697_p0_t0;ChEBI189698_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p0_t0.sdf