CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32808_t0 (10397)

Formula C₆H₆O₅

MW 158.11

InChIKey OOEDHTCVMHDXRH-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.79798

PM7_Total_Energy_ev -2294.24352

PM7_Electronic_Energy_ev -10092.70371

PM7_Dipole_Debye 1.84296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 175.3

PM7_COSMO_Volue_cubic_ang 175.18

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 3.296106336582863

OPENEYE_Name (~{Z})-5-oxohex-2-enedioic acid

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

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

InChI 1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-

AuxInfo 1/1/N:2,6,1,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:2,6,1,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;;s1;s3;s2s3;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;-1.5,.866,0;-1,-3.4641,0;0,1.7321,0;.5,-4.3301,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;.25,-4.7631,0;

Duplicates ChEBI32808_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	OOEDHTCVMHDXRH-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.79798
PM7_Total_Energy_ev	-2294.24352
PM7_Electronic_Energy_ev	-10092.70371
PM7_Dipole_Debye	1.84296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	175.3
PM7_COSMO_Volue_cubic_ang	175.18
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	3.296106336582863
OPENEYE_Name	(~{Z})-5-oxohex-2-enedioic acid
SMILES	C(=CCC(=O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=CCC(=O)C(=O)O
InChI	1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-
AuxInfo	1/1/N:2,6,1,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:2,6,1,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;;s1;s3;s2s3;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;-1.5,.866,0;-1,-3.4641,0;0,1.7321,0;.5,-4.3301,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;.25,-4.7631,0;
Duplicates	ChEBI32808_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32808_t0.sdf