CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38624 (12417)

Formula C₆H₁₅O₃PS₂

MW 230.28

InChIKey WEBQKRLKWNIYKK-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 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.8736

PSA 95.94

MR 56.9715

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.32974

PM7_Total_Energy_ev -2356.36266

PM7_Electronic_Energy_ev -12033.96235

PM7_Dipole_Debye 4.04427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 253.5

PM7_COSMO_Volue_cubic_ang 265.49

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.8382455097394383

OPENEYE_Name 1-dimethoxyphosphorylsulfanyl-2-ethylsulfanyl-ethane

SMILES CCSCCSP(=O)(OC)OC

Canonical_SMILES CCSCCSP(=O)(OC)OC

InChI 1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(8,9)/rA:27nCCCCCCOOOPSSHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s2;s3;d7s8s9;s4s5;s6s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;6,-2,0;6,2,0;1,0,0;3,0,0;4,0,0;7,0,0;6,-1,0;6,1,0;6,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;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 ChEBI38624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.sdf

Formula	C₆H₁₅O₃PS₂
MW	230.28
InChIKey	WEBQKRLKWNIYKK-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	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.8736
PSA	95.94
MR	56.9715
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.32974
PM7_Total_Energy_ev	-2356.36266
PM7_Electronic_Energy_ev	-12033.96235
PM7_Dipole_Debye	4.04427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	253.5
PM7_COSMO_Volue_cubic_ang	265.49
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.8382455097394383
OPENEYE_Name	1-dimethoxyphosphorylsulfanyl-2-ethylsulfanyl-ethane
SMILES	CCSCCSP(=O)(OC)OC
Canonical_SMILES	CCSCCSP(=O)(OC)OC
InChI	1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(8,9)/rA:27nCCCCCCOOOPSSHHHHHHHHHHHHHHH/rB:;;s1;;s5;;s2;s3;d7s8s9;s4s5;s6s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;6,-2,0;6,2,0;1,0,0;3,0,0;4,0,0;7,0,0;6,-1,0;6,1,0;6,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;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	ChEBI38624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38624.sdf