CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11412 (9170)

Formula C₁₀H₁₅O₃PS₂

MW 278.32

InChIKey PNVJTZOFSHSLTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.2636

PSA 94.89

MR 72.166

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.0131

PM7_Total_Energy_ev -2847.76465

PM7_Electronic_Energy_ev -17159.67059

PM7_Dipole_Debye 2.70848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 288.57

PM7_COSMO_Volue_cubic_ang 317.61

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 3.0353620158751884

OPENEYE_Name dimethoxy-(3-methyl-4-methylsulfanyl-phenoxy)-thioxo-$l^{5}-phosphane

SMILES c1cc(c(cc1OP(=S)(OC)OC)C)SC

Canonical_SMILES CSc1ccc(cc1C)OP(=S)(OC)OC

InChI 1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

InChI_3D 1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,12,13,11,14,15,16/E:(2,3)(11,12)/rA:31nCCCCCCCCCCOOOPSSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s5;s8;s9;s11s12s13;d14;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;-.134,-3.9821,0;2.5981,-3.25,0;-.866,3.5104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.299,-4.2321,0;-.567,-3.7321,0;-.384,-4.4151,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates DB11412

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.sdf

Formula	C₁₀H₁₅O₃PS₂
MW	278.32
InChIKey	PNVJTZOFSHSLTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.2636
PSA	94.89
MR	72.166
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.0131
PM7_Total_Energy_ev	-2847.76465
PM7_Electronic_Energy_ev	-17159.67059
PM7_Dipole_Debye	2.70848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	288.57
PM7_COSMO_Volue_cubic_ang	317.61
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	3.0353620158751884
OPENEYE_Name	dimethoxy-(3-methyl-4-methylsulfanyl-phenoxy)-thioxo-$l^{5}-phosphane
SMILES	c1cc(c(cc1OP(=S)(OC)OC)C)SC
Canonical_SMILES	CSc1ccc(cc1C)OP(=S)(OC)OC
InChI	1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
InChI_3D	1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,12,13,11,14,15,16/E:(2,3)(11,12)/rA:31nCCCCCCCCCCOOOPSSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s5;s8;s9;s11s12s13;d14;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;-.134,-3.9821,0;2.5981,-3.25,0;-.866,3.5104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.299,-4.2321,0;-.567,-3.7321,0;-.384,-4.4151,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	DB11412
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11412.sdf