CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19615_t0 (7153)

Formula C₉H₈O₆

MW 212.16

InChIKey RFENOVFRMPRRJI-SGGTVCIZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.503

PSA 111.9

MR 49.7444

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.12907

PM7_Total_Energy_ev -2987.43376

PM7_Electronic_Energy_ev -14194.27755

PM7_Dipole_Debye 7.59228

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.81

PM7_LUMO_Energy_ev 4.871

PM7_COSMO_Area_square_ang 240.95

PM7_COSMO_Volue_cubic_ang 238.68

PM7_Electron_Affinity_ev -4.871

PM7_Ionization_Energy_ev 2.81

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev 1.0305

PM7_Electronigativity_ev -1.0305

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 0.13825416612420258

OPENEYE_Name (2~{Z},4~{E})-2-hydroxy-6-oxo-nona-2,4-dienedioate

SMILES C(=CC(=O)CCC(=O)[O-])C=C(C(=O)[O-])O

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

InChI 1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/fC9H8O6/q-2

InChI_3D 1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1+,7-3-

AuxInfo 1/1/N:1,2,3,8,9,5,4,7,6,12,15,11,14,10,13/E:(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCO-O-OOOOHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5;s7s8;s6;s7;d5;d6;d7;s4;s1;s2;s3;s8;s8;s9;s9;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,2.5981,0;-1,-5.1962,0;1,-1.7321,0;0,3.4641,0;-2.5,-4.3301,0;1,1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.25,2.1651,0;

Duplicates ChEBI19615_t0;ChEBI61449_t0;ChEBI66887_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.sdf

Formula	C₉H₈O₆
MW	212.16
InChIKey	RFENOVFRMPRRJI-SGGTVCIZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.503
PSA	111.9
MR	49.7444
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.12907
PM7_Total_Energy_ev	-2987.43376
PM7_Electronic_Energy_ev	-14194.27755
PM7_Dipole_Debye	7.59228
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.81
PM7_LUMO_Energy_ev	4.871
PM7_COSMO_Area_square_ang	240.95
PM7_COSMO_Volue_cubic_ang	238.68
PM7_Electron_Affinity_ev	-4.871
PM7_Ionization_Energy_ev	2.81
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	1.0305
PM7_Electronigativity_ev	-1.0305
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	0.13825416612420258
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-6-oxo-nona-2,4-dienedioate
SMILES	C(=CC(=O)CCC(=O)[O-])C=C(C(=O)[O-])O
Canonical_SMILES	O=C(CCC(=O)O)/C=C/C=C(/C(=O)O)O
InChI	1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/fC9H8O6/q-2
InChI_3D	1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1+,7-3-
AuxInfo	1/1/N:1,2,3,8,9,5,4,7,6,12,15,11,14,10,13/E:(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCO-O-OOOOHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5;s7s8;s6;s7;d5;d6;d7;s4;s1;s2;s3;s8;s8;s9;s9;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,2.5981,0;-1,-5.1962,0;1,-1.7321,0;0,3.4641,0;-2.5,-4.3301,0;1,1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.25,2.1651,0;
Duplicates	ChEBI19615_t0;ChEBI61449_t0;ChEBI66887_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19615_t0.sdf