CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17367_t0 (6336)

Formula C₉H₁₀O₆

MW 214.17

InChIKey RFENOVFRMPRRJI-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.503

PSA 111.9

MR 49.7444

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.054

PM7_Total_Energy_ev -3012.11398

PM7_Electronic_Energy_ev -14771.87268

PM7_Dipole_Debye 0.29961

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 244.37

PM7_COSMO_Volue_cubic_ang 241.62

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.7935

PM7_Electronigativity_ev 5.7935

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 4.000076540340841

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

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)/f/h12,14H

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:1,2,3,8,9,5,4,7,6,10,13,12,15,11,14/E:(12,13)(14,15)/F:1,2,3,8,9,5,4,7,6,10,13,15,12,14,11/rA:25nCCCCCCCCCOOOOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5;s7s8;d5;d6;d7;s4;s6;s7;s1;s2;s3;s8;s8;s9;s9;s13;s14;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,-1.7321,0;0,3.4641,0;-2.5,-4.3301,0;1,1.7321,0;-1.5,2.5981,0;-1,-5.1962,0;.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;-1.75,3.0311,0;-1.25,-5.6292,0;

Duplicates ChEBI17367_t0;ChEBI61470_t0;ChEBI66936_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.sdf

Formula	C₉H₁₀O₆
MW	214.17
InChIKey	RFENOVFRMPRRJI-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.503
PSA	111.9
MR	49.7444
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.054
PM7_Total_Energy_ev	-3012.11398
PM7_Electronic_Energy_ev	-14771.87268
PM7_Dipole_Debye	0.29961
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	244.37
PM7_COSMO_Volue_cubic_ang	241.62
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.7935
PM7_Electronigativity_ev	5.7935
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	4.000076540340841
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-6-oxo-nona-2,4-dienedioic acid
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)/f/h12,14H
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:1,2,3,8,9,5,4,7,6,10,13,12,15,11,14/E:(12,13)(14,15)/F:1,2,3,8,9,5,4,7,6,10,13,15,12,14,11/rA:25nCCCCCCCCCOOOOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5;s7s8;d5;d6;d7;s4;s6;s7;s1;s2;s3;s8;s8;s9;s9;s13;s14;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,-1.7321,0;0,3.4641,0;-2.5,-4.3301,0;1,1.7321,0;-1.5,2.5981,0;-1,-5.1962,0;.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;-1.75,3.0311,0;-1.25,-5.6292,0;
Duplicates	ChEBI17367_t0;ChEBI61470_t0;ChEBI66936_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17367_t0.sdf