CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17367_t1 (6337)

Formula C₉H₈O₆

MW 212.16

InChIKey NYMAHORVEPWVAQ-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 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.0203

PSA 108.74

MR 48.8466

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.69722

PM7_Total_Energy_ev -2987.33481

PM7_Electronic_Energy_ev -14238.3264

PM7_Dipole_Debye 4.73551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.963

PM7_LUMO_Energy_ev 4.886

PM7_COSMO_Area_square_ang 241.53

PM7_COSMO_Volue_cubic_ang 240.74

PM7_Electron_Affinity_ev -4.886

PM7_Ionization_Energy_ev 2.963

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev 0.9615

PM7_Electronigativity_ev -0.9615

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 0.11778344375079627

OPENEYE_Name (~{E})-2,6-dioxonon-4-enedioate

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

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

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

AuxInfo 1/1/N:1,2,3,8,9,5,4,7,6,10,13,12,15,11,14/E:(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCOOOOO-O-HHHHHHHH/rB:w1;s1;s3;s2;s4;;s5;s7s8;d5;d6;d7;d4;s6;s7;s1;s2;s3;s3;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-2,1.7321,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;1,-1.7321,0;-2.5,.866,0;-2.5,-4.3301,0;-.5,2.5981,0;-2.5,2.5981,0;-1,-5.1962,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;

Duplicates ChEBI17367_t1;ChEBI19615_t1;ChEBI61449_t1;ChEBI61470_t1;ChEBI66887_t1;ChEBI66936_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.sdf

Formula	C₉H₈O₆
MW	212.16
InChIKey	NYMAHORVEPWVAQ-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	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.0203
PSA	108.74
MR	48.8466
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.69722
PM7_Total_Energy_ev	-2987.33481
PM7_Electronic_Energy_ev	-14238.3264
PM7_Dipole_Debye	4.73551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.963
PM7_LUMO_Energy_ev	4.886
PM7_COSMO_Area_square_ang	241.53
PM7_COSMO_Volue_cubic_ang	240.74
PM7_Electron_Affinity_ev	-4.886
PM7_Ionization_Energy_ev	2.963
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	0.9615
PM7_Electronigativity_ev	-0.9615
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	0.11778344375079627
OPENEYE_Name	(~{E})-2,6-dioxonon-4-enedioate
SMILES	C(=CC(=O)CCC(=O)[O-])CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(CCC(=O)O)/C=C/CC(=O)C(=O)O
InChI	1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2H,3-5H2,(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/h1-2H,3-5H2,(H,12,13)(H,14,15)/b2-1+
AuxInfo	1/1/N:1,2,3,8,9,5,4,7,6,10,13,12,15,11,14/E:(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCOOOOO-O-HHHHHHHH/rB:w1;s1;s3;s2;s4;;s5;s7s8;d5;d6;d7;d4;s6;s7;s1;s2;s3;s3;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-2,1.7321,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;1,-1.7321,0;-2.5,.866,0;-2.5,-4.3301,0;-.5,2.5981,0;-2.5,2.5981,0;-1,-5.1962,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;
Duplicates	ChEBI17367_t1;ChEBI19615_t1;ChEBI61449_t1;ChEBI61470_t1;ChEBI66887_t1;ChEBI66936_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t1.sdf