CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18046_t0 (6787)

Formula C₇H₆O₆

MW 186.12

InChIKey YOMOLPRSDGXHCY-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

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 -1.6

logP -0.2772

PSA 111.9

MR 40.1304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.81622

PM7_Total_Energy_ev -2711.55127

PM7_Electronic_Energy_ev -12847.07363

PM7_Dipole_Debye 2.28912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 195.54

PM7_COSMO_Volue_cubic_ang 199.94

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -5.9985

PM7_Electronigativity_ev 5.9985

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 4.047924654066824

OPENEYE_Name (~{E},4~{E})-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid

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

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

InChI 1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:1,3,2,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:;s1;w1s2;w2;s4;s5;d3;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;1.5,2.5981,0;-1.5,-.866,0;-2,0,0;2.5,2.5981,0;1.5,.866,0;-2,1.7321,0;1,3.4641,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;2,.866,0;-2.5,1.7321,0;1.25,3.8971,0;

Duplicates ChEBI18046_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	YOMOLPRSDGXHCY-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
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	-1.6
logP	-0.2772
PSA	111.9
MR	40.1304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.81622
PM7_Total_Energy_ev	-2711.55127
PM7_Electronic_Energy_ev	-12847.07363
PM7_Dipole_Debye	2.28912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	195.54
PM7_COSMO_Volue_cubic_ang	199.94
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-5.9985
PM7_Electronigativity_ev	5.9985
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	4.047924654066824
OPENEYE_Name	(~{E},4~{E})-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid
SMILES	C(=C(C=C(C(=O)O)O)C(=O)O)C=O
Canonical_SMILES	O=C/C=C(/C(=O)O)C=C(/C(=O)O)O
InChI	1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:1,3,2,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:;s1;w1s2;w2;s4;s5;d3;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;1.5,2.5981,0;-1.5,-.866,0;-2,0,0;2.5,2.5981,0;1.5,.866,0;-2,1.7321,0;1,3.4641,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;2,.866,0;-2.5,1.7321,0;1.25,3.8971,0;
Duplicates	ChEBI18046_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t0.sdf