CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16886_p7_t0 (5982)

Formula C₆H₆NO₄

MW 156.12

InChIKey ZRHONLCTYUYMIQ-SFIXTYJDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.14

logP -1.1624

PSA 102.24

MR 37.5167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.62275

PM7_Total_Energy_ev -2185.97062

PM7_Electronic_Energy_ev -9274.22952

PM7_Dipole_Debye 8.06444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.59

PM7_LUMO_Energy_ev 2.086

PM7_COSMO_Area_square_ang 183.23

PM7_COSMO_Volue_cubic_ang 175.25

PM7_Electron_Affinity_ev -2.086

PM7_Ionization_Energy_ev 5.59

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -1.752

PM7_Electronigativity_ev 1.752

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 0.3998832725377801

OPENEYE_Name (2~{Z},4~{E})-2-azaniumylhexa-2,4-dienedioate

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

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

InChI 1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/fC6H6NO4/h7H/q-1

InChI_3D 1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p+1/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:m/E:m/rA:17nCCCCCCN+OOO-O-HHHHHH/rB:w1;s1;w3;s2;s4;s4;d5;d6;s5;s6;s1;s2;s3;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;-.5,-2.5981,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;

Duplicates ChEBI16886_p7_t0;ChEBI57937_p7_t0;ChEBI77859_t0;ChEBI189697_p7_t0;ChEBI189698_p7_t0;ChEBI189700_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.sdf

Formula	C₆H₆NO₄
MW	156.12
InChIKey	ZRHONLCTYUYMIQ-SFIXTYJDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.14
logP	-1.1624
PSA	102.24
MR	37.5167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.62275
PM7_Total_Energy_ev	-2185.97062
PM7_Electronic_Energy_ev	-9274.22952
PM7_Dipole_Debye	8.06444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.59
PM7_LUMO_Energy_ev	2.086
PM7_COSMO_Area_square_ang	183.23
PM7_COSMO_Volue_cubic_ang	175.25
PM7_Electron_Affinity_ev	-2.086
PM7_Ionization_Energy_ev	5.59
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-1.752
PM7_Electronigativity_ev	1.752
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	0.3998832725377801
OPENEYE_Name	(2~{Z},4~{E})-2-azaniumylhexa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C=C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)/C=C/C=C(/C(=O)O)[NH3+]
InChI	1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/fC6H6NO4/h7H/q-1
InChI_3D	1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p+1/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:m/E:m/rA:17nCCCCCCN+OOO-O-HHHHHH/rB:w1;s1;w3;s2;s4;s4;d5;d6;s5;s6;s1;s2;s3;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;-.5,-2.5981,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;
Duplicates	ChEBI16886_p7_t0;ChEBI57937_p7_t0;ChEBI77859_t0;ChEBI189697_p7_t0;ChEBI189698_p7_t0;ChEBI189700_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16886_p7_t0.sdf