CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38661 (12434)

Formula C₈H₁₉O₂PS₃

MW 274.39

InChIKey DOFZAZXDOSGAJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

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 2.52

logP 4.4208

PSA 110.96

MR 73.49

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.61384

PM7_Total_Energy_ev -2537.76912

PM7_Electronic_Energy_ev -15238.29544

PM7_Dipole_Debye 3.73121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 299.05

PM7_COSMO_Volue_cubic_ang 329.42

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.1500398051173275

OPENEYE_Name diethoxy-(2-ethylsulfanylethylsulfanyl)-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(OCC)SCCSCC

Canonical_SMILES CCSCCSP(=S)(OCC)OCC

InChI 1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

InChI_3D 1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(4,5)(9,10)/rA:33nCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s7;s4;s5;s9s10;d11;s6s7;s8s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2,4,0;8,1,0;0,1,0;2,3,0;7,1,0;5,1,0;4,1,0;1,1,0;2,2,0;2,1,0;2,0,0;6,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,4,0;2.5,4,0;2,4.5,0;8,1.5,0;8,.5,0;8.5,1,0;0,1.5,0;-.5,1,0;2.5,3,0;1.5,3,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;4,.5,0;4,1.5,0;

Duplicates ChEBI38661

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.sdf

Formula	C₈H₁₉O₂PS₃
MW	274.39
InChIKey	DOFZAZXDOSGAJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
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	2.52
logP	4.4208
PSA	110.96
MR	73.49
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.61384
PM7_Total_Energy_ev	-2537.76912
PM7_Electronic_Energy_ev	-15238.29544
PM7_Dipole_Debye	3.73121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	299.05
PM7_COSMO_Volue_cubic_ang	329.42
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.1500398051173275
OPENEYE_Name	diethoxy-(2-ethylsulfanylethylsulfanyl)-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)SCCSCC
Canonical_SMILES	CCSCCSP(=S)(OCC)OCC
InChI	1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
InChI_3D	1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(4,5)(9,10)/rA:33nCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s7;s4;s5;s9s10;d11;s6s7;s8s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2,4,0;8,1,0;0,1,0;2,3,0;7,1,0;5,1,0;4,1,0;1,1,0;2,2,0;2,1,0;2,0,0;6,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,4,0;2.5,4,0;2,4.5,0;8,1.5,0;8,.5,0;8.5,1,0;0,1.5,0;-.5,1,0;2.5,3,0;1.5,3,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;4,.5,0;4,1.5,0;
Duplicates	ChEBI38661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38661.sdf