CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04381 (4694)

Formula C₄H₆O

MW 70.09

InChIKey MLUCVPSAIODCQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 0.7614

PSA 17.07

MR 21.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.01173

PM7_Total_Energy_ev -866.95922

PM7_Electronic_Energy_ev -2832.98553

PM7_Dipole_Debye 4.12482

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 116.87

PM7_COSMO_Volue_cubic_ang 100.55

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.8251069528292234

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

SMILES C(=CC)C=O

Canonical_SMILES C/C=C/C=O

InChI 1/C4H6O/c1-2-3-4-5/h2-4H,1H3

InChI_3D 1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

AuxInfo 1/0/N:4,2,1,3,5/rA:11nCCCCOHHHHHH/rB:w1;s1;s2;d3;s1;s2;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;

Duplicates DB04381

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.sdf

Formula	C₄H₆O
MW	70.09
InChIKey	MLUCVPSAIODCQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	0.7614
PSA	17.07
MR	21.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.01173
PM7_Total_Energy_ev	-866.95922
PM7_Electronic_Energy_ev	-2832.98553
PM7_Dipole_Debye	4.12482
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	116.87
PM7_COSMO_Volue_cubic_ang	100.55
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.8251069528292234
OPENEYE_Name	(~{E})-but-2-enal
SMILES	C(=CC)C=O
Canonical_SMILES	C/C=C/C=O
InChI	1/C4H6O/c1-2-3-4-5/h2-4H,1H3
InChI_3D	1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
AuxInfo	1/0/N:4,2,1,3,5/rA:11nCCCCOHHHHHH/rB:w1;s1;s2;d3;s1;s2;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;
Duplicates	DB04381
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04381.sdf