CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28249_t0 (8109)

Formula C₇H₈O₅

MW 172.14

InChIKey PQXOJASKFLIATD-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.5438

PSA 94.83

MR 39.9304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.35919

PM7_Total_Energy_ev -2444.1211

PM7_Electronic_Energy_ev -11321.68411

PM7_Dipole_Debye 2.20864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 194.55

PM7_COSMO_Volue_cubic_ang 191.11

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.6342225617208506

OPENEYE_Name (2~{E},4~{Z})-2-hydroxy-5-methyl-hexa-2,4-dienedioic acid

SMILES C(=C(C(=O)O)C)C=C(C(=O)O)O

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

InChI 1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+

AuxInfo 1/1/N:7,1,2,3,4,5,6,10,8,11,9,12/E:(9,10)(11,12)/F:7,1,2,3,4,5,6,10,11,8,12,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;w1;w2;s3;s4;s3;d5;d6;s4;s5;s6;s1;s2;s7;s7;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;-2,0,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;-2.5,0,0;2,-.866,0;

Duplicates ChEBI28249_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	PQXOJASKFLIATD-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.5438
PSA	94.83
MR	39.9304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.35919
PM7_Total_Energy_ev	-2444.1211
PM7_Electronic_Energy_ev	-11321.68411
PM7_Dipole_Debye	2.20864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	194.55
PM7_COSMO_Volue_cubic_ang	191.11
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.6342225617208506
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-5-methyl-hexa-2,4-dienedioic acid
SMILES	C(=C(C(=O)O)C)C=C(C(=O)O)O
Canonical_SMILES	OC(=O)/C(=CC=C(/C(=O)O)O)/C
InChI	1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+
AuxInfo	1/1/N:7,1,2,3,4,5,6,10,8,11,9,12/E:(9,10)(11,12)/F:7,1,2,3,4,5,6,10,11,8,12,9/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;w1;w2;s3;s4;s3;d5;d6;s4;s5;s6;s1;s2;s7;s7;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;-2,0,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;-2.5,0,0;2,-.866,0;
Duplicates	ChEBI28249_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28249_t0.sdf