CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35891 (11668)

Formula C₃H₉P

MW 76.08

InChIKey NNOBHPBYUHDMQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 4

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 1.44

logP 1.2715

PSA 13.59

MR 25.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.19635

PM7_Total_Energy_ev -665.55064

PM7_Electronic_Energy_ev -2298.79687

PM7_Dipole_Debye 3.10849

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev 0.321

PM7_COSMO_Area_square_ang 122.93

PM7_COSMO_Volue_cubic_ang 109.97

PM7_Electron_Affinity_ev -0.321

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 2.3885408333333333

OPENEYE_Name propylphosphane

SMILES CCCP

Canonical_SMILES CCCP

InChI 1/C3H9P/c1-2-3-4/h2-4H2,1H3

InChI_3D 1S/C3H9P/c1-2-3-4/h2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4/rA:13nCCCPHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;.433,3.25,0;

Duplicates ChEBI35891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.sdf

Formula	C₃H₉P
MW	76.08
InChIKey	NNOBHPBYUHDMQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	4
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	1.44
logP	1.2715
PSA	13.59
MR	25.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.19635
PM7_Total_Energy_ev	-665.55064
PM7_Electronic_Energy_ev	-2298.79687
PM7_Dipole_Debye	3.10849
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	0.321
PM7_COSMO_Area_square_ang	122.93
PM7_COSMO_Volue_cubic_ang	109.97
PM7_Electron_Affinity_ev	-0.321
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	2.3885408333333333
OPENEYE_Name	propylphosphane
SMILES	CCCP
Canonical_SMILES	CCCP
InChI	1/C3H9P/c1-2-3-4/h2-4H2,1H3
InChI_3D	1S/C3H9P/c1-2-3-4/h2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4/rA:13nCCCPHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;.433,3.25,0;
Duplicates	ChEBI35891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35891.sdf