CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16605 (5761)

Formula C₃H₆O

MW 58.08

InChIKey XXROGKLTLUQVRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.1647

PSA 20.23

MR 17.2228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.83852

PM7_Total_Energy_ev -744.07485

PM7_Electronic_Energy_ev -2298.68709

PM7_Dipole_Debye 1.96338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.337

PM7_LUMO_Energy_ev 0.76

PM7_COSMO_Area_square_ang 102.56

PM7_COSMO_Volue_cubic_ang 84.49

PM7_Electron_Affinity_ev -0.76

PM7_Ionization_Energy_ev 10.337

PM7_Energy_Gap_ev 11.097

PM7_Global_Hardness_ev 5.5485

PM7_Global_Softness_ev 0.18022889069117778

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.387125

PM7_Electrophilicity_ev 2.066300103631612

OPENEYE_Name prop-2-en-1-ol

SMILES C=CCO

Canonical_SMILES OCC=C

InChI 1/C3H6O/c1-2-3-4/h2,4H,1,3H2

InChI_3D 1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

AuxInfo 1/0/N:1,2,3,4/rA:10nCCCOHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.75,2.1651,0;

Duplicates ChEBI16605

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	XXROGKLTLUQVRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.1647
PSA	20.23
MR	17.2228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.83852
PM7_Total_Energy_ev	-744.07485
PM7_Electronic_Energy_ev	-2298.68709
PM7_Dipole_Debye	1.96338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.337
PM7_LUMO_Energy_ev	0.76
PM7_COSMO_Area_square_ang	102.56
PM7_COSMO_Volue_cubic_ang	84.49
PM7_Electron_Affinity_ev	-0.76
PM7_Ionization_Energy_ev	10.337
PM7_Energy_Gap_ev	11.097
PM7_Global_Hardness_ev	5.5485
PM7_Global_Softness_ev	0.18022889069117778
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.387125
PM7_Electrophilicity_ev	2.066300103631612
OPENEYE_Name	prop-2-en-1-ol
SMILES	C=CCO
Canonical_SMILES	OCC=C
InChI	1/C3H6O/c1-2-3-4/h2,4H,1,3H2
InChI_3D	1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
AuxInfo	1/0/N:1,2,3,4/rA:10nCCCOHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.75,2.1651,0;
Duplicates	ChEBI16605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16605.sdf