CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189749 (103896)

Formula C₄H₁₁O₂PS₂

MW 186.22

InChIKey IRDLUHRVLVEUHA-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.8643

PSA 99.16

MR 47.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.25934

PM7_Total_Energy_ev -1761.79428

PM7_Electronic_Energy_ev -7972.55404

PM7_Dipole_Debye 3.67358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 205.2

PM7_COSMO_Volue_cubic_ang 214.84

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.0028937102427626

OPENEYE_Name diethoxy-sulfanyl-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(OCC)S

Canonical_SMILES CCOP(=S)(OCC)S

InChI 1/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(8,9)/F:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(5,6)/rA:20nCCCCOOPSSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d7;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s9;/rC:;-3,3,0;0,1,0;-2,3,0;0,2,0;-1,3,0;0,3,0;1,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;-.433,4.25,0;

Duplicates ChEBI189749

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.sdf

Formula	C₄H₁₁O₂PS₂
MW	186.22
InChIKey	IRDLUHRVLVEUHA-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.8643
PSA	99.16
MR	47.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.25934
PM7_Total_Energy_ev	-1761.79428
PM7_Electronic_Energy_ev	-7972.55404
PM7_Dipole_Debye	3.67358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	205.2
PM7_COSMO_Volue_cubic_ang	214.84
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.0028937102427626
OPENEYE_Name	diethoxy-sulfanyl-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)S
Canonical_SMILES	CCOP(=S)(OCC)S
InChI	1/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(8,9)/F:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)(5,6)/rA:20nCCCCOOPSSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d7;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s9;/rC:;-3,3,0;0,1,0;-2,3,0;0,2,0;-1,3,0;0,3,0;1,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;-.433,4.25,0;
Duplicates	ChEBI189749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189749.sdf