CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38764 (12475)

Formula C₇H₁₇O₂PS₃

MW 260.36

InChIKey BULVZWIRKLYCBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 5

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 2.88

logP 4.3783

PSA 110.96

MR 68.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.13448

PM7_Total_Energy_ev -2387.97297

PM7_Electronic_Energy_ev -13543.61063

PM7_Dipole_Debye 5.30183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 283.01

PM7_COSMO_Volue_cubic_ang 308.65

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.8899283700666323

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

SMILES CCOP(=S)(OCC)SCSCC

Canonical_SMILES CCSCSP(=S)(OCC)OCC

InChI 1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

InChI_3D 1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(8,9)/rA:30nCCCCCCCOOPSSSHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s8s9;d10;s6s7;s7s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;3,3,0;8,0,0;1,0,0;3,2,0;7,0,0;5,0,0;2,0,0;3,1,0;3,0,0;3,-1,0;6,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,3,0;3.5,3,0;3,3.5,0;8,.5,0;8,-.5,0;8.5,0,0;1,.5,0;1,-.5,0;3.5,2,0;2.5,2,0;7,-.5,0;7,.5,0;5,-.5,0;5,.5,0;

Duplicates ChEBI38764

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.sdf

Formula	C₇H₁₇O₂PS₃
MW	260.36
InChIKey	BULVZWIRKLYCBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	5
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	2.88
logP	4.3783
PSA	110.96
MR	68.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.13448
PM7_Total_Energy_ev	-2387.97297
PM7_Electronic_Energy_ev	-13543.61063
PM7_Dipole_Debye	5.30183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	283.01
PM7_COSMO_Volue_cubic_ang	308.65
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.8899283700666323
OPENEYE_Name	diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)SCSCC
Canonical_SMILES	CCSCSP(=S)(OCC)OCC
InChI	1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
InChI_3D	1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(8,9)/rA:30nCCCCCCCOOPSSSHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s8s9;d10;s6s7;s7s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;3,3,0;8,0,0;1,0,0;3,2,0;7,0,0;5,0,0;2,0,0;3,1,0;3,0,0;3,-1,0;6,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,3,0;3.5,3,0;3,3.5,0;8,.5,0;8,-.5,0;8.5,0,0;1,.5,0;1,-.5,0;3.5,2,0;2.5,2,0;7,-.5,0;7,.5,0;5,-.5,0;5,.5,0;
Duplicates	ChEBI38764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38764.sdf