CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38735_s0 (12467)

Formula C₆H₁₅O₄PS₂

MW 246.28

InChIKey PMCVMORKVPSKHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 2.7548

PSA 106.92

MR 57.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.87173

PM7_Total_Energy_ev -2651.06391

PM7_Electronic_Energy_ev -13681.53649

PM7_Dipole_Debye 4.08002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 260.45

PM7_COSMO_Volue_cubic_ang 275.43

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.8584810280373834

OPENEYE_Name 1-dimethoxyphosphorylsulfanyl-2-[(~{R})-ethylsulfinyl]ethane

SMILES CCS(=O)CCSP(=O)(OC)OC

Canonical_SMILES CC[S@@](=O)CCSP(=O)(OC)OC

InChI 1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(2,3)(9,10)/rA:28cCCCCCCOOOOPSSHHHHHHHHHHHHHHH/rB:;;;s1;s4;;;s2;s3;d7s9s10;s4s11;s5s6d8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;2.4641,5.7321,0;4.4641,2.2679,0;1.7321,3,0;0,1,0;.866,2.5,0;4.3301,4.5,0;-.866,2.5,0;2.9641,4.866,0;3.9641,3.134,0;3.4641,4,0;2.5981,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;2.0311,5.4821,0;2.8971,5.9821,0;2.2141,6.1651,0;4.0311,2.0179,0;4.8971,2.5179,0;4.7141,1.8349,0;1.9821,2.567,0;1.4821,3.433,0;-.5,1,0;.5,1,0;.616,2.933,0;1.116,2.067,0;

Duplicates ChEBI38735_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.sdf

Formula	C₆H₁₅O₄PS₂
MW	246.28
InChIKey	PMCVMORKVPSKHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	2.7548
PSA	106.92
MR	57.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.87173
PM7_Total_Energy_ev	-2651.06391
PM7_Electronic_Energy_ev	-13681.53649
PM7_Dipole_Debye	4.08002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	260.45
PM7_COSMO_Volue_cubic_ang	275.43
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.8584810280373834
OPENEYE_Name	1-dimethoxyphosphorylsulfanyl-2-[(~{R})-ethylsulfinyl]ethane
SMILES	CCS(=O)CCSP(=O)(OC)OC
Canonical_SMILES	CC[S@@](=O)CCSP(=O)(OC)OC
InChI	1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,11,12,13/E:(2,3)(9,10)/rA:28cCCCCCCOOOOPSSHHHHHHHHHHHHHHH/rB:;;;s1;s4;;;s2;s3;d7s9s10;s4s11;s5s6d8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;2.4641,5.7321,0;4.4641,2.2679,0;1.7321,3,0;0,1,0;.866,2.5,0;4.3301,4.5,0;-.866,2.5,0;2.9641,4.866,0;3.9641,3.134,0;3.4641,4,0;2.5981,3.5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;2.0311,5.4821,0;2.8971,5.9821,0;2.2141,6.1651,0;4.0311,2.0179,0;4.8971,2.5179,0;4.7141,1.8349,0;1.9821,2.567,0;1.4821,3.433,0;-.5,1,0;.5,1,0;.616,2.933,0;1.116,2.067,0;
Duplicates	ChEBI38735_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38735_s0.sdf