CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39971 (12842)

Formula C₆H₁₅P

MW 118.16

InChIKey RXJKFRMDXUJTEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

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 2.05

logP 2.528

PSA 13.59

MR 38.933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.00464

PM7_Total_Energy_ev -1115.06375

PM7_Electronic_Energy_ev -5235.34292

PM7_Dipole_Debye 2.85945

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev 1.027

PM7_COSMO_Area_square_ang 173.98

PM7_COSMO_Volue_cubic_ang 173.86

PM7_Electron_Affinity_ev -1.027

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 10.158

PM7_Global_Hardness_ev 5.079

PM7_Global_Softness_ev 0.19688915140775742

PM7_Chemical_Potential_ev -4.052

PM7_Electronigativity_ev 4.052

PM7_Back_Donation_Energy_ev -1.26975

PM7_Electrophilicity_ev 1.6163323488875763

OPENEYE_Name triethylphosphane

SMILES CCP(CC)CC

Canonical_SMILES CCP(CC)CC

InChI 1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:22nCCCCCCPHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.7321,3,0;1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;1.4821,3.433,0;1.9821,2.567,0;2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;1.116,2.067,0;.616,2.933,0;

Duplicates ChEBI39971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.sdf

Formula	C₆H₁₅P
MW	118.16
InChIKey	RXJKFRMDXUJTEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
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	2.05
logP	2.528
PSA	13.59
MR	38.933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.00464
PM7_Total_Energy_ev	-1115.06375
PM7_Electronic_Energy_ev	-5235.34292
PM7_Dipole_Debye	2.85945
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	1.027
PM7_COSMO_Area_square_ang	173.98
PM7_COSMO_Volue_cubic_ang	173.86
PM7_Electron_Affinity_ev	-1.027
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	10.158
PM7_Global_Hardness_ev	5.079
PM7_Global_Softness_ev	0.19688915140775742
PM7_Chemical_Potential_ev	-4.052
PM7_Electronigativity_ev	4.052
PM7_Back_Donation_Energy_ev	-1.26975
PM7_Electrophilicity_ev	1.6163323488875763
OPENEYE_Name	triethylphosphane
SMILES	CCP(CC)CC
Canonical_SMILES	CCP(CC)CC
InChI	1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2,3)(4,5,6)/rA:22nCCCCCCPHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1.7321,3,0;1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;1.4821,3.433,0;1.9821,2.567,0;2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;1.116,2.067,0;.616,2.933,0;
Duplicates	ChEBI39971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39971.sdf