CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11768_s0 (9472)

Formula C₁₀H₁₄Cl₂NO₂PS

MW 314.17

InChIKey PJFGPJQBWSEWKX-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.2826

PSA 72.39

MR 76.8297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.61689

PM7_Total_Energy_ev -3082.31926

PM7_Electronic_Energy_ev -19398.35081

PM7_Dipole_Debye 5.04102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 295.93

PM7_COSMO_Volue_cubic_ang 341.59

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.1037538427052644

OPENEYE_Name ~{N}-[(2,4-dichlorophenoxy)-methoxy-phosphinothioyl]propan-2-amine

SMILES c1cc(cc(c1OP(=S)(NC(C)C)OC)Cl)Cl

Canonical_SMILES CO[P@@](=S)(Oc1ccc(cc1Cl)Cl)NC(C)C

InChI 1/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)/f/h13H

InChI_3D 1S/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)/t16-/m1/s1

AuxInfo 1/1/N:7,8,9,2,1,3,10,5,6,4,16,17,11,13,12,14,15/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCNOOPSClClHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s10;s4;s9;s11s12s13;d14;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.1072,4.0971,0;-3.4722,3.7271,0;-4.3286,.4925,0;-2.6047,3.2296,0;-3.1021,2.3621,0;-1.735,2.0001,0;-3.4641,.995,0;-2.5995,1.4976,0;-2.097,.633,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.541,4.3459,0;-1.8585,4.5309,0;-1.6735,3.8484,0;-3.7209,3.2933,0;-3.2234,4.1608,0;-3.9059,3.9758,0;-4.0774,.0602,0;-4.5799,.9248,0;-4.7609,.2412,0;-2.1709,2.9809,0;-3.6021,2.3607,0;

Duplicates DB11768_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.sdf

Formula	C₁₀H₁₄Cl₂NO₂PS
MW	314.17
InChIKey	PJFGPJQBWSEWKX-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.2826
PSA	72.39
MR	76.8297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.61689
PM7_Total_Energy_ev	-3082.31926
PM7_Electronic_Energy_ev	-19398.35081
PM7_Dipole_Debye	5.04102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	295.93
PM7_COSMO_Volue_cubic_ang	341.59
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.1037538427052644
OPENEYE_Name	~{N}-[(2,4-dichlorophenoxy)-methoxy-phosphinothioyl]propan-2-amine
SMILES	c1cc(cc(c1OP(=S)(NC(C)C)OC)Cl)Cl
Canonical_SMILES	CO[P@@](=S)(Oc1ccc(cc1Cl)Cl)NC(C)C
InChI	1/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)/f/h13H
InChI_3D	1S/C10H14Cl2NO2PS/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12/h4-7H,1-3H3,(H,13,17)/t16-/m1/s1
AuxInfo	1/1/N:7,8,9,2,1,3,10,5,6,4,16,17,11,13,12,14,15/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCNOOPSClClHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s10;s4;s9;s11s12s13;d14;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.1072,4.0971,0;-3.4722,3.7271,0;-4.3286,.4925,0;-2.6047,3.2296,0;-3.1021,2.3621,0;-1.735,2.0001,0;-3.4641,.995,0;-2.5995,1.4976,0;-2.097,.633,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.541,4.3459,0;-1.8585,4.5309,0;-1.6735,3.8484,0;-3.7209,3.2933,0;-3.2234,4.1608,0;-3.9059,3.9758,0;-4.0774,.0602,0;-4.5799,.9248,0;-4.7609,.2412,0;-2.1709,2.9809,0;-3.6021,2.3607,0;
Duplicates	DB11768_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11768_s0.sdf