CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11497 (9233)

Formula C₈H₂₀O₅P₂S₂

MW 322.31

InChIKey XIUROWKZWPIAIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 4.8992

PSA 129.95

MR 77.131

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.41045

PM7_Total_Energy_ev -3439.03483

PM7_Electronic_Energy_ev -22735.83369

PM7_Dipole_Debye 3.84329

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 304.16

PM7_COSMO_Volue_cubic_ang 373.35

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 3.5175682671480146

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

SMILES CCOP(=S)(OCC)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(OP(=S)(OCC)OCC)OCC

InChI 1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3

InChI_3D 1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)/rA:37nCCCCCCCCOOOOOPPSSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;;s9s10s13;s11s12s13;d14;d15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-3,3,0;2,6,0;5,3,0;0,1,0;-2,3,0;2,5,0;4,3,0;0,2,0;-1,3,0;2,4,0;3,3,0;1,3,0;0,3,0;2,3,0;0,4,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;1.5,6,0;2.5,6,0;2,6.5,0;5,3.5,0;5,2.5,0;5.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;2.5,5,0;1.5,5,0;4,2.5,0;4,3.5,0;

Duplicates DB11497

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.sdf

Formula	C₈H₂₀O₅P₂S₂
MW	322.31
InChIKey	XIUROWKZWPIAIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	4.8992
PSA	129.95
MR	77.131
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.41045
PM7_Total_Energy_ev	-3439.03483
PM7_Electronic_Energy_ev	-22735.83369
PM7_Dipole_Debye	3.84329
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	304.16
PM7_COSMO_Volue_cubic_ang	373.35
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	3.5175682671480146
OPENEYE_Name	diethoxyphosphinothioyloxy-diethoxy-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(OP(=S)(OCC)OCC)OCC
InChI	1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3
InChI_3D	1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)/rA:37nCCCCCCCCOOOOOPPSSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;;s9s10s13;s11s12s13;d14;d15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-3,3,0;2,6,0;5,3,0;0,1,0;-2,3,0;2,5,0;4,3,0;0,2,0;-1,3,0;2,4,0;3,3,0;1,3,0;0,3,0;2,3,0;0,4,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;1.5,6,0;2.5,6,0;2,6.5,0;5,3.5,0;5,2.5,0;5.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;2.5,5,0;1.5,5,0;4,2.5,0;4,3.5,0;
Duplicates	DB11497
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11497.sdf