CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15825 (5202)

Formula C₅H₈O

MW 84.12

InChIKey SEPQTYODOKLVSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 3

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 0.86

logP 1.1515

PSA 17.07

MR 25.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.57782

PM7_Total_Energy_ev -1017.11735

PM7_Electronic_Energy_ev -3845.44687

PM7_Dipole_Debye 4.76538

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 133.84

PM7_COSMO_Volue_cubic_ang 122.09

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.6453462621607784

OPENEYE_Name 3-methylbut-2-enal

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

Canonical_SMILES O=CC=C(C)C

InChI 1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

InChI_3D 1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6/E:(1,2)/rA:14nCCCCCOHHHHHHHH/rB:s1;d1;s3;s3;d2;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;

Duplicates ChEBI15825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.sdf

Formula	C₅H₈O
MW	84.12
InChIKey	SEPQTYODOKLVSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	3
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	0.86
logP	1.1515
PSA	17.07
MR	25.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.57782
PM7_Total_Energy_ev	-1017.11735
PM7_Electronic_Energy_ev	-3845.44687
PM7_Dipole_Debye	4.76538
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	133.84
PM7_COSMO_Volue_cubic_ang	122.09
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.6453462621607784
OPENEYE_Name	3-methylbut-2-enal
SMILES	C(=C(C)C)C=O
Canonical_SMILES	O=CC=C(C)C
InChI	1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChI_3D	1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6/E:(1,2)/rA:14nCCCCCOHHHHHHHH/rB:s1;d1;s3;s3;d2;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;
Duplicates	ChEBI15825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15825.sdf