CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35890 (11667)

Formula C₃H₉P

MW 76.08

InChIKey YWWDBCBWQNCYNR-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 0

Unbranched_Chain 1

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 0.85

logP 1.3577

PSA 13.59

MR 24.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.58854

PM7_Total_Energy_ev -665.73943

PM7_Electronic_Energy_ev -2226.50916

PM7_Dipole_Debye 3.11383

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev 1.036

PM7_COSMO_Area_square_ang 121.6

PM7_COSMO_Volue_cubic_ang 111.8

PM7_Electron_Affinity_ev -1.036

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 10.287

PM7_Global_Hardness_ev 5.1435

PM7_Global_Softness_ev 0.1944201419267036

PM7_Chemical_Potential_ev -4.1075

PM7_Electronigativity_ev 4.1075

PM7_Back_Donation_Energy_ev -1.285875

PM7_Electrophilicity_ev 1.6400851803246816

OPENEYE_Name trimethylphosphane

SMILES CP(C)C

Canonical_SMILES CP(C)C

InChI 1/C3H9P/c1-4(2)3/h1-3H3

InChI_3D 1S/C3H9P/c1-4(2)3/h1-3H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3)/rA:13nCCCPHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;

Duplicates ChEBI35890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.sdf

Formula	C₃H₉P
MW	76.08
InChIKey	YWWDBCBWQNCYNR-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	0
Unbranched_Chain	1
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	0.85
logP	1.3577
PSA	13.59
MR	24.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.58854
PM7_Total_Energy_ev	-665.73943
PM7_Electronic_Energy_ev	-2226.50916
PM7_Dipole_Debye	3.11383
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	1.036
PM7_COSMO_Area_square_ang	121.6
PM7_COSMO_Volue_cubic_ang	111.8
PM7_Electron_Affinity_ev	-1.036
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	10.287
PM7_Global_Hardness_ev	5.1435
PM7_Global_Softness_ev	0.1944201419267036
PM7_Chemical_Potential_ev	-4.1075
PM7_Electronigativity_ev	4.1075
PM7_Back_Donation_Energy_ev	-1.285875
PM7_Electrophilicity_ev	1.6400851803246816
OPENEYE_Name	trimethylphosphane
SMILES	CP(C)C
Canonical_SMILES	CP(C)C
InChI	1/C3H9P/c1-4(2)3/h1-3H3
InChI_3D	1S/C3H9P/c1-4(2)3/h1-3H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3)/rA:13nCCCPHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;
Duplicates	ChEBI35890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35890.sdf