CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38665 (12437)

Formula C₈H₁₉O₂PS₂

MW 242.33

InChIKey VJYFKVYYMZPMAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.4174

PSA 86.71

MR 65.5005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.11352

PM7_Total_Energy_ev -2361.15384

PM7_Electronic_Energy_ev -13332.83025

PM7_Dipole_Debye 2.84582

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 279.49

PM7_COSMO_Volue_cubic_ang 296.75

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.768410511540861

OPENEYE_Name 1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane

SMILES CCCSP(=O)(OCC)SCCC

Canonical_SMILES CCCSP(=O)(SCCC)OCC

InChI 1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

InChI_3D 1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(7,8)(12,13)/rA:32nCCCCCCCCOOPSSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;;s6;d9s10;s7s11;s8s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;4,4,0;7,0,0;1,0,0;4,3,0;6,0,0;2,0,0;4,2,0;4,-1,0;5,0,0;4,0,0;3,0,0;4,1,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,4,0;3.5,4,0;4,4.5,0;7,-.5,0;7,.5,0;7.5,0,0;1,.5,0;1,-.5,0;3.5,3,0;4.5,3,0;6,.5,0;6,-.5,0;2,-.5,0;2,.5,0;3.5,2,0;4.5,2,0;

Duplicates ChEBI38665

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.sdf

Formula	C₈H₁₉O₂PS₂
MW	242.33
InChIKey	VJYFKVYYMZPMAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.4174
PSA	86.71
MR	65.5005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.11352
PM7_Total_Energy_ev	-2361.15384
PM7_Electronic_Energy_ev	-13332.83025
PM7_Dipole_Debye	2.84582
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	279.49
PM7_COSMO_Volue_cubic_ang	296.75
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.768410511540861
OPENEYE_Name	1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
SMILES	CCCSP(=O)(OCC)SCCC
Canonical_SMILES	CCCSP(=O)(SCCC)OCC
InChI	1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
InChI_3D	1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(7,8)(12,13)/rA:32nCCCCCCCCOOPSSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;;s6;d9s10;s7s11;s8s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;4,4,0;7,0,0;1,0,0;4,3,0;6,0,0;2,0,0;4,2,0;4,-1,0;5,0,0;4,0,0;3,0,0;4,1,0;0,-.5,0;0,.5,0;-.5,0,0;4.5,4,0;3.5,4,0;4,4.5,0;7,-.5,0;7,.5,0;7.5,0,0;1,.5,0;1,-.5,0;3.5,3,0;4.5,3,0;6,.5,0;6,-.5,0;2,-.5,0;2,.5,0;3.5,2,0;4.5,2,0;
Duplicates	ChEBI38665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38665.sdf