CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32879 (10418)

Formula C₃H₈

MW 44.1

InChIKey ATUOYWHBWRKTHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.4163

PSA 0

MR 16.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.72806

PM7_Total_Energy_ev -476.91629

PM7_Electronic_Energy_ev -1646.57518

PM7_Dipole_Debye 0.03211

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev 4.308

PM7_COSMO_Area_square_ang 95.83

PM7_COSMO_Volue_cubic_ang 78.79

PM7_Electron_Affinity_ev -4.308

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 15.744

PM7_Global_Hardness_ev 7.872

PM7_Global_Softness_ev 0.12703252032520326

PM7_Chemical_Potential_ev -3.564

PM7_Electronigativity_ev 3.564

PM7_Back_Donation_Energy_ev -1.968

PM7_Electrophilicity_ev 0.8067896341463414

OPENEYE_Name propane

SMILES CCC

Canonical_SMILES CCC

InChI 1/C3H8/c1-3-2/h3H2,1-2H3

InChI_3D 1S/C3H8/c1-3-2/h3H2,1-2H3

AuxInfo 1/0/N:1,2,3/E:(1,2)/rA:11nCCCHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-.5,1,0;.5,1,0;

Duplicates ChEBI32879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.sdf

Formula	C₃H₈
MW	44.1
InChIKey	ATUOYWHBWRKTHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.4163
PSA	0
MR	16.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.72806
PM7_Total_Energy_ev	-476.91629
PM7_Electronic_Energy_ev	-1646.57518
PM7_Dipole_Debye	0.03211
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	4.308
PM7_COSMO_Area_square_ang	95.83
PM7_COSMO_Volue_cubic_ang	78.79
PM7_Electron_Affinity_ev	-4.308
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	15.744
PM7_Global_Hardness_ev	7.872
PM7_Global_Softness_ev	0.12703252032520326
PM7_Chemical_Potential_ev	-3.564
PM7_Electronigativity_ev	3.564
PM7_Back_Donation_Energy_ev	-1.968
PM7_Electrophilicity_ev	0.8067896341463414
OPENEYE_Name	propane
SMILES	CCC
Canonical_SMILES	CCC
InChI	1/C3H8/c1-3-2/h3H2,1-2H3
InChI_3D	1S/C3H8/c1-3-2/h3H2,1-2H3
AuxInfo	1/0/N:1,2,3/E:(1,2)/rA:11nCCCHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-.5,1,0;.5,1,0;
Duplicates	ChEBI32879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32879.sdf