CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17516 (6433)

Formula C₇H₈O₆

MW 188.14

InChIKey BJYPZFUWWJSAKC-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 2

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 -2.21

logP -0.0532

PSA 111.9

MR 40.6044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.86291

PM7_Total_Energy_ev -2740.35506

PM7_Electronic_Energy_ev -13140.28009

PM7_Dipole_Debye 1.60815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.37

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 204.46

PM7_COSMO_Volue_cubic_ang 206.04

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 11.37

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -6.3315

PM7_Electronigativity_ev 6.3315

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 3.978157412920512

OPENEYE_Name (~{Z})-but-1-ene-1,2,4-tricarboxylic acid

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

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

InChI 1/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(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;;s2;s5s6;d3;d4;d5;s3;s4;s5;s1;s6;s6;s7;s7;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-4,0,0;0,1.7321,0;1,-1.7321,0;-4,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-.25,2.1651,0;1.25,-2.1651,0;-4.5,-1.732,0;

Duplicates ChEBI17516;ChEBI80582

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.sdf

Formula	C₇H₈O₆
MW	188.14
InChIKey	BJYPZFUWWJSAKC-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	2
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	-2.21
logP	-0.0532
PSA	111.9
MR	40.6044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.86291
PM7_Total_Energy_ev	-2740.35506
PM7_Electronic_Energy_ev	-13140.28009
PM7_Dipole_Debye	1.60815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.37
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	204.46
PM7_COSMO_Volue_cubic_ang	206.04
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	11.37
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-6.3315
PM7_Electronigativity_ev	6.3315
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	3.978157412920512
OPENEYE_Name	(~{Z})-but-1-ene-1,2,4-tricarboxylic acid
SMILES	C(=C(C(=O)O)CCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CC/C(=C/C(=O)O)/C(=O)O
InChI	1/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(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;;s2;s5s6;d3;d4;d5;s3;s4;s5;s1;s6;s6;s7;s7;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-4,0,0;0,1.7321,0;1,-1.7321,0;-4,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-.25,2.1651,0;1.25,-2.1651,0;-4.5,-1.732,0;
Duplicates	ChEBI17516;ChEBI80582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17516.sdf