CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38663 (12436)

Formula C₉H₂₂O₄P₂S₄

MW 384.46

InChIKey RIZMRRKBZQXFOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 6.3065

PSA 171.32

MR 96.035

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.75533

PM7_Total_Energy_ev -3645.76916

PM7_Electronic_Energy_ev -25513.85615

PM7_Dipole_Debye 2.16671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 344.85

PM7_COSMO_Volue_cubic_ang 438.97

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 3.318227739490007

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

SMILES CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

InChI 1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

InChI_3D 1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCOOOOPPSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s5;s6;s7;s8;s10s11;s12s13;d14;d15;s9s14;s9s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;2,4,0;9,1,0;6,-2,0;0,1,0;2,3,0;8,1,0;6,-1,0;4,1,0;1,1,0;2,2,0;7,1,0;6,0,0;2,1,0;6,1,0;2,0,0;6,2,0;3,1,0;5,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,4,0;2.5,4,0;2,4.5,0;9,1.5,0;9,.5,0;9.5,1,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;0,1.5,0;-.5,1,0;2.5,3,0;1.5,3,0;8,.5,0;8,1.5,0;5.5,-1,0;6.5,-1,0;4,1.5,0;4,.5,0;

Duplicates ChEBI38663

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.sdf

Formula	C₉H₂₂O₄P₂S₄
MW	384.46
InChIKey	RIZMRRKBZQXFOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	6.3065
PSA	171.32
MR	96.035
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.75533
PM7_Total_Energy_ev	-3645.76916
PM7_Electronic_Energy_ev	-25513.85615
PM7_Dipole_Debye	2.16671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	344.85
PM7_COSMO_Volue_cubic_ang	438.97
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	3.318227739490007
OPENEYE_Name	diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
InChI	1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
InChI_3D	1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCOOOOPPSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s5;s6;s7;s8;s10s11;s12s13;d14;d15;s9s14;s9s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;2,4,0;9,1,0;6,-2,0;0,1,0;2,3,0;8,1,0;6,-1,0;4,1,0;1,1,0;2,2,0;7,1,0;6,0,0;2,1,0;6,1,0;2,0,0;6,2,0;3,1,0;5,1,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,4,0;2.5,4,0;2,4.5,0;9,1.5,0;9,.5,0;9.5,1,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;0,1.5,0;-.5,1,0;2.5,3,0;1.5,3,0;8,.5,0;8,1.5,0;5.5,-1,0;6.5,-1,0;4,1.5,0;4,.5,0;
Duplicates	ChEBI38663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38663.sdf