CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18301_t1 (6942)

Formula C₆H₅O₄

MW 141.1

InChIKey RJJITLLPAKUQGB-JBGNUCJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.268

PSA 74.6

MR 33.5516

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.7883

PM7_Total_Energy_ev -1986.53597

PM7_Electronic_Energy_ev -8339.46391

PM7_Dipole_Debye 5.08288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.262

PM7_LUMO_Energy_ev 3.184

PM7_COSMO_Area_square_ang 159.53

PM7_COSMO_Volue_cubic_ang 160.09

PM7_Electron_Affinity_ev -3.184

PM7_Ionization_Energy_ev 5.262

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -1.039

PM7_Electronigativity_ev 1.039

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 0.12781446838740232

OPENEYE_Name (2~{Z},5~{E})-6-hydroxy-4-oxo-hexa-2,5-dienoate

SMILES C(=CC(=O)[O-])C(=O)C=CO

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

InChI 1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/p-1/fC6H5O4/q-1

InChI_3D 1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/b2-1-,4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:w1;;w3;s1s3;s2;s4;d6;d5;s6;s1;s2;s3;s4;s7;/rC:;-.5,-.866,0;0,1.7321,0;-.5,2.5981,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-1,2.5981,0;-.25,3.8971,0;

Duplicates ChEBI18301_t1;ChEBI58434_t1;ChEBI66947_t1;ChEBI67103_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.sdf

Formula	C₆H₅O₄
MW	141.1
InChIKey	RJJITLLPAKUQGB-JBGNUCJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.268
PSA	74.6
MR	33.5516
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.7883
PM7_Total_Energy_ev	-1986.53597
PM7_Electronic_Energy_ev	-8339.46391
PM7_Dipole_Debye	5.08288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.262
PM7_LUMO_Energy_ev	3.184
PM7_COSMO_Area_square_ang	159.53
PM7_COSMO_Volue_cubic_ang	160.09
PM7_Electron_Affinity_ev	-3.184
PM7_Ionization_Energy_ev	5.262
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-1.039
PM7_Electronigativity_ev	1.039
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	0.12781446838740232
OPENEYE_Name	(2~{Z},5~{E})-6-hydroxy-4-oxo-hexa-2,5-dienoate
SMILES	C(=CC(=O)[O-])C(=O)C=CO
Canonical_SMILES	O/C=C/C(=O)/C=CC(=O)O
InChI	1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/p-1/fC6H5O4/q-1
InChI_3D	1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/b2-1-,4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCOOOO-HHHHH/rB:w1;;w3;s1s3;s2;s4;d6;d5;s6;s1;s2;s3;s4;s7;/rC:;-.5,-.866,0;0,1.7321,0;-.5,2.5981,0;-.5,.866,0;0,-1.7321,0;0,3.4641,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-1,2.5981,0;-.25,3.8971,0;
Duplicates	ChEBI18301_t1;ChEBI58434_t1;ChEBI66947_t1;ChEBI67103_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t1.sdf