CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1184_t0 (288)

Formula C₆H₆O₅

MW 158.11

InChIKey SOXXPQLIZIPMIZ-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 2

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 -1.16

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.52363

PM7_Total_Energy_ev -2294.52955

PM7_Electronic_Energy_ev -10254.44374

PM7_Dipole_Debye 1.72228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 171.26

PM7_COSMO_Volue_cubic_ang 171.78

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -6.0255

PM7_Electronigativity_ev 6.0255

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 3.742567802288424

OPENEYE_Name (~{Z})-4-oxohex-2-enedioic acid

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

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

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

InChI_3D 1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-

AuxInfo 1/1/N:1,2,6,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:1,2,6,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;

Duplicates ChEBI1184_t0;ChEBI19672_t0;ChEBI37160_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	SOXXPQLIZIPMIZ-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	2
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	-1.16
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.52363
PM7_Total_Energy_ev	-2294.52955
PM7_Electronic_Energy_ev	-10254.44374
PM7_Dipole_Debye	1.72228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	171.26
PM7_COSMO_Volue_cubic_ang	171.78
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-6.0255
PM7_Electronigativity_ev	6.0255
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	3.742567802288424
OPENEYE_Name	(~{Z})-4-oxohex-2-enedioic acid
SMILES	C(=CC(=O)O)C(=O)CC(=O)O
Canonical_SMILES	OC(=O)/C=CC(=O)CC(=O)O
InChI	1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
AuxInfo	1/1/N:1,2,6,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:1,2,6,3,4,5,7,10,8,11,9/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;
Duplicates	ChEBI1184_t0;ChEBI19672_t0;ChEBI37160_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t0.sdf