CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38962 (12571)

Formula C₆H₁₅O₂PS₃

MW 246.34

InChIKey OPASCBHCTNRLRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.6406

PSA 110.96

MR 63.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.43645

PM7_Total_Energy_ev -2237.57872

PM7_Electronic_Energy_ev -11862.72498

PM7_Dipole_Debye 3.4806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 263.58

PM7_COSMO_Volue_cubic_ang 284.02

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.2432832

OPENEYE_Name 2-ethylsulfanylethylsulfanyl-dimethoxy-thioxo-$l^{5}-phosphane

SMILES CCSCCSP(=S)(OC)OC

Canonical_SMILES CCSCCSP(=S)(OC)OC

InChI 1/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(7,8)/rA:27nCCCCCCOOPSSSHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2;s3;s7s8;d9;s4s5;s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;8,0,0;6,-2,0;1,0,0;3,0,0;4,0,0;7,0,0;6,-1,0;6,0,0;6,1,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;

Duplicates ChEBI38962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.sdf

Formula	C₆H₁₅O₂PS₃
MW	246.34
InChIKey	OPASCBHCTNRLRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.6406
PSA	110.96
MR	63.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.43645
PM7_Total_Energy_ev	-2237.57872
PM7_Electronic_Energy_ev	-11862.72498
PM7_Dipole_Debye	3.4806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	263.58
PM7_COSMO_Volue_cubic_ang	284.02
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.2432832
OPENEYE_Name	2-ethylsulfanylethylsulfanyl-dimethoxy-thioxo-$l^{5}-phosphane
SMILES	CCSCCSP(=S)(OC)OC
Canonical_SMILES	CCSCCSP(=S)(OC)OC
InChI	1/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(7,8)/rA:27nCCCCCCOOPSSSHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2;s3;s7s8;d9;s4s5;s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;8,0,0;6,-2,0;1,0,0;3,0,0;4,0,0;7,0,0;6,-1,0;6,0,0;6,1,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;
Duplicates	ChEBI38962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38962.sdf