CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11456 (9207)

Formula C₈H₈Cl₃O₃PS

MW 321.54

InChIKey JHJOOSLFWRRSGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

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 3.34

logP 5.1935

PSA 69.59

MR 70.509

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.8361

PM7_Total_Energy_ev -3131.30116

PM7_Electronic_Energy_ev -17431.94458

PM7_Dipole_Debye 4.38186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 281.92

PM7_COSMO_Volue_cubic_ang 313.4

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 3.6653168551143835

OPENEYE_Name dimethoxy-thioxo-(2,4,5-trichlorophenoxy)-$l^{5}-phosphane

SMILES c1c(c(cc(c1Cl)Cl)Cl)OP(=S)(OC)OC

Canonical_SMILES COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC

InChI 1/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

InChI_3D 1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

AuxInfo 1/0/N:7,8,2,1,6,4,5,3,16,14,15,10,11,9,12,13/E:(1,2)(12,13)/rA:24nCCCCCCCCOOOPSClClClHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s7;s8;s9s10s11;d12;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.134,-3.2321,0;-2.5981,-2.5,0;0,-1,0;-.366,-2.366,0;-1.7321,-2,0;-.866,-1.5,0;-1.366,-.634,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-.299,-3.4821,0;.567,-2.9821,0;.384,-3.6651,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-3.0311,-2.75,0;

Duplicates DB11456

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.sdf

Formula	C₈H₈Cl₃O₃PS
MW	321.54
InChIKey	JHJOOSLFWRRSGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
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	3.34
logP	5.1935
PSA	69.59
MR	70.509
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.8361
PM7_Total_Energy_ev	-3131.30116
PM7_Electronic_Energy_ev	-17431.94458
PM7_Dipole_Debye	4.38186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	281.92
PM7_COSMO_Volue_cubic_ang	313.4
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	3.6653168551143835
OPENEYE_Name	dimethoxy-thioxo-(2,4,5-trichlorophenoxy)-$l^{5}-phosphane
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OP(=S)(OC)OC
Canonical_SMILES	COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC
InChI	1/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
InChI_3D	1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,2,1,6,4,5,3,16,14,15,10,11,9,12,13/E:(1,2)(12,13)/rA:24nCCCCCCCCOOOPSClClClHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s7;s8;s9s10s11;d12;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.134,-3.2321,0;-2.5981,-2.5,0;0,-1,0;-.366,-2.366,0;-1.7321,-2,0;-.866,-1.5,0;-1.366,-.634,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-.299,-3.4821,0;.567,-2.9821,0;.384,-3.6651,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-3.0311,-2.75,0;
Duplicates	DB11456
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11456.sdf