CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12231 (9980)

Formula C₁₆H₂₀O₆P₂S₃

MW 466.46

InChIKey WWJZWCUNLNYYAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 6.9312

PSA 164.48

MR 115.081

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.04632

PM7_Total_Energy_ev -4891.79356

PM7_Electronic_Energy_ev -35419.0209

PM7_Dipole_Debye 1.66491

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 441.79

PM7_COSMO_Volue_cubic_ang 504.28

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 2.93216859807801

OPENEYE_Name [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-thioxo-$l^{5}-phosphane

SMILES c1cc(ccc1OP(=S)(OC)OC)Sc2ccc(cc2)OP(=S)(OC)OC

Canonical_SMILES COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC

InChI 1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

InChI_3D 1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,17,18,23,24,25,26,27/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/rA:47nCCCCCCCCCCCCCCCCOOOOOOPPSSSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s13;s14;s15;s16;s17s19s20;s18s21s22;d23;d24;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.134,-3.9821,0;2.5981,-3.25,0;-6.1226,7.1406,0;-4.1226,9.1406,0;0,-1.75,0;-4.1226,6.1406,0;.366,-3.116,0;1.7321,-2.75,0;-5.1226,7.1406,0;-4.1226,8.1406,0;.866,-2.25,0;-4.1226,7.1406,0;1.366,-1.384,0;-3.1226,7.1406,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.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;-6.1226,6.6406,0;-6.1226,7.6406,0;-6.6226,7.1406,0;-3.6226,9.1406,0;-4.6226,9.1406,0;-4.1226,9.6406,0;

Duplicates DB12231

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.sdf

Formula	C₁₆H₂₀O₆P₂S₃
MW	466.46
InChIKey	WWJZWCUNLNYYAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	6.9312
PSA	164.48
MR	115.081
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.04632
PM7_Total_Energy_ev	-4891.79356
PM7_Electronic_Energy_ev	-35419.0209
PM7_Dipole_Debye	1.66491
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	441.79
PM7_COSMO_Volue_cubic_ang	504.28
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	2.93216859807801
OPENEYE_Name	[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-thioxo-$l^{5}-phosphane
SMILES	c1cc(ccc1OP(=S)(OC)OC)Sc2ccc(cc2)OP(=S)(OC)OC
Canonical_SMILES	COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
InChI	1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
InChI_3D	1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,17,18,23,24,25,26,27/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/rA:47nCCCCCCCCCCCCCCCCOOOOOOPPSSSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s13;s14;s15;s16;s17s19s20;s18s21s22;d23;d24;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.134,-3.9821,0;2.5981,-3.25,0;-6.1226,7.1406,0;-4.1226,9.1406,0;0,-1.75,0;-4.1226,6.1406,0;.366,-3.116,0;1.7321,-2.75,0;-5.1226,7.1406,0;-4.1226,8.1406,0;.866,-2.25,0;-4.1226,7.1406,0;1.366,-1.384,0;-3.1226,7.1406,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.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;-6.1226,6.6406,0;-6.1226,7.6406,0;-6.6226,7.1406,0;-3.6226,9.1406,0;-4.6226,9.1406,0;-4.1226,9.6406,0;
Duplicates	DB12231
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12231.sdf