CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178341 (94473)

Formula C₆H₆O₃

MW 126.11

InChIKey RFTMILUWMDIPHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP -0.1004

PSA 51.21

MR 31.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.59472

PM7_Total_Energy_ev -1702.56313

PM7_Electronic_Energy_ev -6728.01231

PM7_Dipole_Debye 2.7816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 163.55

PM7_COSMO_Volue_cubic_ang 153.03

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -6.013

PM7_Electronigativity_ev 6.013

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 4.2081202281191805

OPENEYE_Name (~{E})-2,5-dioxohex-3-enal

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

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

InChI 1/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3

InChI_3D 1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+

AuxInfo 1/0/N:6,2,1,3,5,4,7,9,8/rA:15nCCCCCCOOOHHHHHH/rB:w1;;s1s3;s2;s5;d3;d4;d5;s1;s2;s3;s6;s6;s6;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-1.5,.866,0;-2,0,0;.5,0,0;-.25,-1.299,0;-.25,2.1651,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;

Duplicates ChEBI178341

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	RFTMILUWMDIPHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	-0.1004
PSA	51.21
MR	31.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.59472
PM7_Total_Energy_ev	-1702.56313
PM7_Electronic_Energy_ev	-6728.01231
PM7_Dipole_Debye	2.7816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	163.55
PM7_COSMO_Volue_cubic_ang	153.03
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-6.013
PM7_Electronigativity_ev	6.013
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	4.2081202281191805
OPENEYE_Name	(~{E})-2,5-dioxohex-3-enal
SMILES	C(=CC(=O)C)C(=O)C=O
Canonical_SMILES	O=CC(=O)/C=C/C(=O)C
InChI	1/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3
InChI_3D	1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+
AuxInfo	1/0/N:6,2,1,3,5,4,7,9,8/rA:15nCCCCCCOOOHHHHHH/rB:w1;;s1s3;s2;s5;d3;d4;d5;s1;s2;s3;s6;s6;s6;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-1.5,.866,0;-2,0,0;.5,0,0;-.25,-1.299,0;-.25,2.1651,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;
Duplicates	ChEBI178341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178341.sdf