CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38873_s0 (12527)

Formula C₁₁H₁₅Cl₂O₂PS₂

MW 345.24

InChIKey FITIWKDOCAUBQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 6.427

PSA 85.66

MR 86.426

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.90596

PM7_Total_Energy_ev -3209.00593

PM7_Electronic_Energy_ev -20559.27144

PM7_Dipole_Debye 5.51891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 333.46

PM7_COSMO_Volue_cubic_ang 377.47

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 4.00445

OPENEYE_Name (2,4-dichlorophenoxy)-ethoxy-propylsulfanyl-thioxo-$l^{5}-phosphane

SMILES c1cc(cc(c1OP(=S)(OCC)SCCC)Cl)Cl

Canonical_SMILES CCCS[P@@](=S)(Oc1ccc(cc1Cl)Cl)OCC

InChI 1/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

InChI_3D 1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:7,8,9,10,2,1,11,3,5,6,4,17,18,13,12,14,15,16/rA:33cCCCCCCCCCCCOOPSSClClHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s9;s4;s10;s12s13;d14;s11s14;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.7084,-.1395,0;-4.7578,4.4643,0;-5.8438,.363,0;-4.2553,3.5998,0;-4.9793,.8656,0;-2.3856,2.3732,0;-3.7527,2.7352,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-4.1147,1.3681,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;-4.3256,4.7156,0;-5.1901,4.213,0;-5.0091,4.8966,0;-6.0951,.7953,0;-5.5925,-.0693,0;-4.6875,3.3485,0;-3.823,3.851,0;-4.728,.4333,0;-5.2305,1.2978,0;

Duplicates ChEBI38873_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.sdf

Formula	C₁₁H₁₅Cl₂O₂PS₂
MW	345.24
InChIKey	FITIWKDOCAUBQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	6.427
PSA	85.66
MR	86.426
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.90596
PM7_Total_Energy_ev	-3209.00593
PM7_Electronic_Energy_ev	-20559.27144
PM7_Dipole_Debye	5.51891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	333.46
PM7_COSMO_Volue_cubic_ang	377.47
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	4.00445
OPENEYE_Name	(2,4-dichlorophenoxy)-ethoxy-propylsulfanyl-thioxo-$l^{5}-phosphane
SMILES	c1cc(cc(c1OP(=S)(OCC)SCCC)Cl)Cl
Canonical_SMILES	CCCS[P@@](=S)(Oc1ccc(cc1Cl)Cl)OCC
InChI	1/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChI_3D	1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:7,8,9,10,2,1,11,3,5,6,4,17,18,13,12,14,15,16/rA:33cCCCCCCCCCCCOOPSSClClHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s8;s9;s4;s10;s12s13;d14;s11s14;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.7084,-.1395,0;-4.7578,4.4643,0;-5.8438,.363,0;-4.2553,3.5998,0;-4.9793,.8656,0;-2.3856,2.3732,0;-3.7527,2.7352,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-4.1147,1.3681,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.9596,.2927,0;-6.4571,-.5718,0;-7.1406,-.3908,0;-4.3256,4.7156,0;-5.1901,4.213,0;-5.0091,4.8966,0;-6.0951,.7953,0;-5.5925,-.0693,0;-4.6875,3.3485,0;-3.823,3.851,0;-4.728,.4333,0;-5.2305,1.2978,0;
Duplicates	ChEBI38873_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38873_s0.sdf