CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38123 (12257)

Formula C₄H₄O₂

MW 84.07

InChIKey JGEMYUOFGVHXKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP -0.0596

PSA 34.14

MR 21.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.05402

PM7_Total_Energy_ev -1134.50778

PM7_Electronic_Energy_ev -3557.45997

PM7_Dipole_Debye 0.01448

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.566

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 122.04

PM7_COSMO_Volue_cubic_ang 106.05

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 10.566

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -6.068

PM7_Electronigativity_ev 6.068

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 4.092999555357937

OPENEYE_Name (~{E})-but-2-enedial

SMILES C(=CC=O)C=O

Canonical_SMILES O=C/C=C/C=O

InChI 1/C4H4O2/c5-3-1-2-4-6/h1-4H

InChI_3D 1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:10nCCCCOOHHHH/rB:w1;s1;s2;d3;d4;s1;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;

Duplicates ChEBI38123;ChEBI38126;ChEBI39827

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	JGEMYUOFGVHXKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	-0.0596
PSA	34.14
MR	21.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.05402
PM7_Total_Energy_ev	-1134.50778
PM7_Electronic_Energy_ev	-3557.45997
PM7_Dipole_Debye	0.01448
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.566
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	122.04
PM7_COSMO_Volue_cubic_ang	106.05
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	10.566
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-6.068
PM7_Electronigativity_ev	6.068
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	4.092999555357937
OPENEYE_Name	(~{E})-but-2-enedial
SMILES	C(=CC=O)C=O
Canonical_SMILES	O=C/C=C/C=O
InChI	1/C4H4O2/c5-3-1-2-4-6/h1-4H
InChI_3D	1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:10nCCCCOOHHHH/rB:w1;s1;s2;d3;d4;s1;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;
Duplicates	ChEBI38123;ChEBI38126;ChEBI39827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38123.sdf