CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33133 (10501)

Formula C₄H₉P

MW 88.09

InChIKey GWLJTAJEHRYMCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

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 1.12

logP 1.4587

PSA 13.59

MR 27.543

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.51044

PM7_Total_Energy_ev -788.1427

PM7_Electronic_Energy_ev -3014.70854

PM7_Dipole_Debye 3.44257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 124.97

PM7_COSMO_Volue_cubic_ang 117.25

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 10.154

PM7_Global_Hardness_ev 5.077

PM7_Global_Softness_ev 0.19696671262556628

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.26925

PM7_Electrophilicity_ev 2.3510927713216465

OPENEYE_Name phospholane

SMILES C1CCPC1

Canonical_SMILES C1CCCP1

InChI 1/C4H9P/c1-2-4-5-3-1/h5H,1-4H2

InChI_3D 1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:14nCCCCPHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI33133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.sdf

Formula	C₄H₉P
MW	88.09
InChIKey	GWLJTAJEHRYMCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
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	1.12
logP	1.4587
PSA	13.59
MR	27.543
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.51044
PM7_Total_Energy_ev	-788.1427
PM7_Electronic_Energy_ev	-3014.70854
PM7_Dipole_Debye	3.44257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	124.97
PM7_COSMO_Volue_cubic_ang	117.25
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	10.154
PM7_Global_Hardness_ev	5.077
PM7_Global_Softness_ev	0.19696671262556628
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.26925
PM7_Electrophilicity_ev	2.3510927713216465
OPENEYE_Name	phospholane
SMILES	C1CCPC1
Canonical_SMILES	C1CCCP1
InChI	1/C4H9P/c1-2-4-5-3-1/h5H,1-4H2
InChI_3D	1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:14nCCCCPHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI33133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33133.sdf