CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189183_s0 (103431)

Formula C₇H₈O₆

MW 188.14

InChIKey WOZHZOLFFPSEAM-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -0.1973

PSA 111.9

MR 40.6044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.93969

PM7_Total_Energy_ev -2740.20289

PM7_Electronic_Energy_ev -13598.94855

PM7_Dipole_Debye 2.59037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.043

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 198.58

PM7_COSMO_Volue_cubic_ang 208.19

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 11.043

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -5.8615

PM7_Electronigativity_ev 5.8615

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 3.315370283701631

OPENEYE_Name (2~{S})-but-3-ene-1,2,3-tricarboxylic acid

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

Canonical_SMILES OC(=O)C[C@@H](C(=C)C(=O)O)C(=O)O

InChI 1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1

AuxInfo 1/1/N:1,6,2,7,4,3,5,9,12,8,11,10,13/E:(8,9)(10,11)(12,13)/F:1,6,2,7,4,3,5,12,9,11,8,13,10/rA:21cCCCCCCCOOOOOOHHHHHHHH/rB:d1;s2;;;s4;s2s5s6;d3;d4;d5;s3;s4;s5;s1;s1;s6;s6;s7;s11;s12;s13;/rC:;1,0,0;1.5,.866,0;-.2321,-1.866,0;2,-1.7321,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;-1.0981,-1.366,0;3,-1.7321,0;1,1.7321,0;-.2321,-2.866,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;-.6651,-3.116,0;1.75,-3.0311,0;

Duplicates ChEBI189183_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.sdf

Formula	C₇H₈O₆
MW	188.14
InChIKey	WOZHZOLFFPSEAM-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-0.1973
PSA	111.9
MR	40.6044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.93969
PM7_Total_Energy_ev	-2740.20289
PM7_Electronic_Energy_ev	-13598.94855
PM7_Dipole_Debye	2.59037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.043
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	198.58
PM7_COSMO_Volue_cubic_ang	208.19
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	11.043
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-5.8615
PM7_Electronigativity_ev	5.8615
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	3.315370283701631
OPENEYE_Name	(2~{S})-but-3-ene-1,2,3-tricarboxylic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=C)C(=O)O)C(=O)O
InChI	1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
AuxInfo	1/1/N:1,6,2,7,4,3,5,9,12,8,11,10,13/E:(8,9)(10,11)(12,13)/F:1,6,2,7,4,3,5,12,9,11,8,13,10/rA:21cCCCCCCCOOOOOOHHHHHHHH/rB:d1;s2;;;s4;s2s5s6;d3;d4;d5;s3;s4;s5;s1;s1;s6;s6;s7;s11;s12;s13;/rC:;1,0,0;1.5,.866,0;-.2321,-1.866,0;2,-1.7321,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;-1.0981,-1.366,0;3,-1.7321,0;1,1.7321,0;-.2321,-2.866,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;-.6651,-3.116,0;1.75,-3.0311,0;
Duplicates	ChEBI189183_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189183_s0.sdf