CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30965 (9013)

Formula C₃H₆O

MW 58.08

InChIKey AHHWIHXENZJRFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.4067

PSA 9.23

MR 15.506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.12616

PM7_Total_Energy_ev -743.83415

PM7_Electronic_Energy_ev -2433.38188

PM7_Dipole_Debye 2.05291

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev 2.172

PM7_COSMO_Area_square_ang 96.46

PM7_COSMO_Volue_cubic_ang 79.72

PM7_Electron_Affinity_ev -2.172

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 12.098

PM7_Global_Hardness_ev 6.049

PM7_Global_Softness_ev 0.1653165812530997

PM7_Chemical_Potential_ev -3.877

PM7_Electronigativity_ev 3.877

PM7_Back_Donation_Energy_ev -1.51225

PM7_Electrophilicity_ev 1.2424474293271615

OPENEYE_Name oxetane

SMILES C1COC1

Canonical_SMILES C1CCO1

InChI 1/C3H6O/c1-2-4-3-1/h1-3H2

InChI_3D 1S/C3H6O/c1-2-4-3-1/h1-3H2

AuxInfo 1/0/N:1,2,3,4/E:(2,3)/rA:10nCCCOHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;/rC:;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;

Duplicates ChEBI30965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	AHHWIHXENZJRFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.4067
PSA	9.23
MR	15.506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.12616
PM7_Total_Energy_ev	-743.83415
PM7_Electronic_Energy_ev	-2433.38188
PM7_Dipole_Debye	2.05291
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	2.172
PM7_COSMO_Area_square_ang	96.46
PM7_COSMO_Volue_cubic_ang	79.72
PM7_Electron_Affinity_ev	-2.172
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	12.098
PM7_Global_Hardness_ev	6.049
PM7_Global_Softness_ev	0.1653165812530997
PM7_Chemical_Potential_ev	-3.877
PM7_Electronigativity_ev	3.877
PM7_Back_Donation_Energy_ev	-1.51225
PM7_Electrophilicity_ev	1.2424474293271615
OPENEYE_Name	oxetane
SMILES	C1COC1
Canonical_SMILES	C1CCO1
InChI	1/C3H6O/c1-2-4-3-1/h1-3H2
InChI_3D	1S/C3H6O/c1-2-4-3-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4/E:(2,3)/rA:10nCCCOHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;/rC:;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;
Duplicates	ChEBI30965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30965.sdf