CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15661 (5065)

Formula C₇H₈O₆

MW 188.14

InChIKey MRNZYUAGJLJQAM-CLBBIOQLNA-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.3549

PSA 100.9

MR 40.1176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.90821

PM7_Total_Energy_ev -2739.912

PM7_Electronic_Energy_ev -13416.51133

PM7_Dipole_Debye 1.35236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 203.78

PM7_COSMO_Volue_cubic_ang 206.25

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 9.416

PM7_Global_Hardness_ev 4.708

PM7_Global_Softness_ev 0.21240441801189464

PM7_Chemical_Potential_ev -6.225

PM7_Electronigativity_ev 6.225

PM7_Back_Donation_Energy_ev -1.177

PM7_Electrophilicity_ev 4.115401975361087

OPENEYE_Name (~{E})-2-(2-methoxy-2-oxo-ethyl)but-2-enedioic acid

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

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

InChI 1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+

AuxInfo 1/1/N:6,1,7,2,3,5,4,8,11,10,9,12,13/E:(8,9)(11,12)/F:6,1,7,2,3,5,4,11,8,10,12,9,13/rA:21nCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;;s2s5;d3;d4;d5;s3;s4;s5s6;s1;s6;s6;s6;s7;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-4,0,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-3,-1.7321,0;0,1.7321,0;1,-1.7321,0;-3,0,0;.5,0,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;

Duplicates ChEBI15661

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.sdf

Formula	C₇H₈O₆
MW	188.14
InChIKey	MRNZYUAGJLJQAM-CLBBIOQLNA-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.3549
PSA	100.9
MR	40.1176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.90821
PM7_Total_Energy_ev	-2739.912
PM7_Electronic_Energy_ev	-13416.51133
PM7_Dipole_Debye	1.35236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	203.78
PM7_COSMO_Volue_cubic_ang	206.25
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	9.416
PM7_Global_Hardness_ev	4.708
PM7_Global_Softness_ev	0.21240441801189464
PM7_Chemical_Potential_ev	-6.225
PM7_Electronigativity_ev	6.225
PM7_Back_Donation_Energy_ev	-1.177
PM7_Electrophilicity_ev	4.115401975361087
OPENEYE_Name	(~{E})-2-(2-methoxy-2-oxo-ethyl)but-2-enedioic acid
SMILES	C(=C(C(=O)O)CC(=O)OC)C(=O)O
Canonical_SMILES	COC(=O)C/C(=CC(=O)O)/C(=O)O
InChI	1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
AuxInfo	1/1/N:6,1,7,2,3,5,4,8,11,10,9,12,13/E:(8,9)(11,12)/F:6,1,7,2,3,5,4,11,8,10,12,9,13/rA:21nCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;;s2s5;d3;d4;d5;s3;s4;s5s6;s1;s6;s6;s6;s7;s7;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-4,0,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;-3,-1.7321,0;0,1.7321,0;1,-1.7321,0;-3,0,0;.5,0,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-.25,2.1651,0;1.25,-2.1651,0;
Duplicates	ChEBI15661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15661.sdf