CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1898_t0 (418)

Formula C₆H₆O₅

MW 158.11

InChIKey OARCEFMISOKEKI-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 1

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 -1.59

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.93512

PM7_Total_Energy_ev -2294.16364

PM7_Electronic_Energy_ev -10146.4029

PM7_Dipole_Debye 2.07091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.602

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 176.41

PM7_COSMO_Volue_cubic_ang 175.83

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 10.602

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.747

PM7_Electronigativity_ev 5.747

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 3.401442739443872

OPENEYE_Name 2-methylene-4-oxo-pentanedioic acid

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

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

InChI 1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:1,6,2,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:1,6,2,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:d1;;s2;s3;s2s3;d3;d4;d5;s4;s5;s1;s1;s6;s6;s10;s11;/rC:;1,0,0;2,-1.7321,0;1.5,.866,0;1.5,-2.5981,0;1.5,-.866,0;3,-1.7321,0;2.5,.866,0;.5,-2.5981,0;1,1.7321,0;2,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.25,2.1651,0;1.75,-3.8971,0;

Duplicates ChEBI1898_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	OARCEFMISOKEKI-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	1
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	-1.59
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.93512
PM7_Total_Energy_ev	-2294.16364
PM7_Electronic_Energy_ev	-10146.4029
PM7_Dipole_Debye	2.07091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.602
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	176.41
PM7_COSMO_Volue_cubic_ang	175.83
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	10.602
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.747
PM7_Electronigativity_ev	5.747
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	3.401442739443872
OPENEYE_Name	2-methylene-4-oxo-pentanedioic acid
SMILES	C=C(C(=O)O)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=C)CC(=O)C(=O)O
InChI	1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:1,6,2,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:1,6,2,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:d1;;s2;s3;s2s3;d3;d4;d5;s4;s5;s1;s1;s6;s6;s10;s11;/rC:;1,0,0;2,-1.7321,0;1.5,.866,0;1.5,-2.5981,0;1.5,-.866,0;3,-1.7321,0;2.5,.866,0;.5,-2.5981,0;1,1.7321,0;2,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.25,2.1651,0;1.75,-3.8971,0;
Duplicates	ChEBI1898_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t0.sdf