CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190639 (2532887)

Formula C₃H₉PS

MW 108.14

InChIKey KTFAZNVGJUIWJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.0059

PSA 41.9

MR 32.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.74095

PM7_Total_Energy_ev -843.6422

PM7_Electronic_Energy_ev -3047.16288

PM7_Dipole_Debye 6.38346

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev 1.114

PM7_COSMO_Area_square_ang 143.82

PM7_COSMO_Volue_cubic_ang 141.8

PM7_Electron_Affinity_ev -1.114

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -3.6185

PM7_Electronigativity_ev 3.6185

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 1.383364210248283

OPENEYE_Name trimethyl(thioxo)-$l^{5}-phosphane

SMILES CP(=S)(C)C

Canonical_SMILES CP(=S)(C)C

InChI 1/C3H9PS/c1-4(2,3)5/h1-3H3

InChI_3D 1S/C3H9PS/c1-4(2,3)5/h1-3H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3)/rA:14nCCCPSHHHHHHHHH/rB:;;s1s2s3;d4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;

Duplicates CHEMBL5190639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.sdf

Formula	C₃H₉PS
MW	108.14
InChIKey	KTFAZNVGJUIWJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.0059
PSA	41.9
MR	32.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.74095
PM7_Total_Energy_ev	-843.6422
PM7_Electronic_Energy_ev	-3047.16288
PM7_Dipole_Debye	6.38346
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	1.114
PM7_COSMO_Area_square_ang	143.82
PM7_COSMO_Volue_cubic_ang	141.8
PM7_Electron_Affinity_ev	-1.114
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-3.6185
PM7_Electronigativity_ev	3.6185
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	1.383364210248283
OPENEYE_Name	trimethyl(thioxo)-$l^{5}-phosphane
SMILES	CP(=S)(C)C
Canonical_SMILES	CP(=S)(C)C
InChI	1/C3H9PS/c1-4(2,3)5/h1-3H3
InChI_3D	1S/C3H9PS/c1-4(2,3)5/h1-3H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3)/rA:14nCCCPSHHHHHHHHH/rB:;;s1s2s3;d4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;
Duplicates	CHEMBL5190639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190639.sdf