CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16717 (5843)

Formula C₇H₈O₆

MW 188.14

InChIKey NUZLRKBHOBPTQV-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 7

Unbranched_Chain 1

Chiral_Centers 0

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 -2.24

logP -0.0532

PSA 111.9

MR 40.6044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.92152

PM7_Total_Energy_ev -2740.33303

PM7_Electronic_Energy_ev -13686.92698

PM7_Dipole_Debye 3.92494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 196.27

PM7_COSMO_Volue_cubic_ang 206.01

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -5.9635

PM7_Electronigativity_ev 5.9635

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 3.6218894235665546

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

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

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

InChI 1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(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/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

AuxInfo 1/1/N:6,7,1,2,5,3,4,10,13,8,11,9,12/E:(8,9)(10,11)(12,13)/F:6,7,1,2,5,3,4,13,10,11,8,12,9/rA:21nCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;s1;s2s5;d3;d4;d5;s3;s4;s5;s6;s6;s6;s7;s7;s11;s12;s13;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;2,-1.7321,0;-.5,.866,0;1.5,-.866,0;-1.5,-.866,0;2.5,.866,0;1.5,-2.5981,0;0,-1.7321,0;1,1.7321,0;3,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;-.25,-2.1651,0;1.25,2.1651,0;3.25,-2.1651,0;

Duplicates ChEBI16717;ChEBI55353

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.sdf

Formula	C₇H₈O₆
MW	188.14
InChIKey	NUZLRKBHOBPTQV-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	7
Unbranched_Chain	1
Chiral_Centers	0
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	-2.24
logP	-0.0532
PSA	111.9
MR	40.6044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.92152
PM7_Total_Energy_ev	-2740.33303
PM7_Electronic_Energy_ev	-13686.92698
PM7_Dipole_Debye	3.92494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	196.27
PM7_COSMO_Volue_cubic_ang	206.01
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-5.9635
PM7_Electronigativity_ev	5.9635
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	3.6218894235665546
OPENEYE_Name	(~{Z})-but-2-ene-1,2,3-tricarboxylic acid
SMILES	C(=C(C(=O)O)CC(=O)O)(C(=O)O)C
Canonical_SMILES	OC(=O)C/C(=C(/C(=O)O)C)/C(=O)O
InChI	1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(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/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
AuxInfo	1/1/N:6,7,1,2,5,3,4,10,13,8,11,9,12/E:(8,9)(10,11)(12,13)/F:6,7,1,2,5,3,4,13,10,11,8,12,9/rA:21nCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;s1;s2s5;d3;d4;d5;s3;s4;s5;s6;s6;s6;s7;s7;s11;s12;s13;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;2,-1.7321,0;-.5,.866,0;1.5,-.866,0;-1.5,-.866,0;2.5,.866,0;1.5,-2.5981,0;0,-1.7321,0;1,1.7321,0;3,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;-.25,-2.1651,0;1.25,2.1651,0;3.25,-2.1651,0;
Duplicates	ChEBI16717;ChEBI55353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16717.sdf