CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38949_s0 (12561)

Formula C₁₂H₁₉O₂PS₃

MW 322.43

InChIKey JXHJNEJVUNHLKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 4.36

logP 5.8421

PSA 110.96

MR 88.127

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.70407

PM7_Total_Energy_ev -3028.83135

PM7_Electronic_Energy_ev -20154.81421

PM7_Dipole_Debye 6.16926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 336.66

PM7_COSMO_Volue_cubic_ang 375.43

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 3.528016316412609

OPENEYE_Name ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-thioxo-$l^{5}-phosphane

SMILES c1cc(ccc1OP(=S)(OCC)SCCC)SC

Canonical_SMILES CCCS[P@](=S)(Oc1ccc(cc1)SC)OCC

InChI 1/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3

InChI_3D 1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,12,5,6,14,13,15,16,17,18/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s5;s11;s13s14;d15;s6s9;s12s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.25,0;-.634,-4.8481,0;-.866,3.5104,0;3.4641,-3.75,0;-.134,-3.9821,0;2.5981,-3.25,0;0,-1.75,0;.366,-3.116,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;1.7321,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-3.817,0;4.0801,-4.683,0;4.7631,-4.5,0;-1.067,-4.5981,0;-.201,-5.0981,0;-.884,-5.2811,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2141,-4.183,0;3.7141,-3.317,0;.299,-4.2321,0;-.567,-3.7321,0;2.3481,-3.683,0;2.8481,-2.817,0;

Duplicates ChEBI38949_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.sdf

Formula	C₁₂H₁₉O₂PS₃
MW	322.43
InChIKey	JXHJNEJVUNHLKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	4.36
logP	5.8421
PSA	110.96
MR	88.127
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.70407
PM7_Total_Energy_ev	-3028.83135
PM7_Electronic_Energy_ev	-20154.81421
PM7_Dipole_Debye	6.16926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	336.66
PM7_COSMO_Volue_cubic_ang	375.43
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	3.528016316412609
OPENEYE_Name	ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-thioxo-$l^{5}-phosphane
SMILES	c1cc(ccc1OP(=S)(OCC)SCCC)SC
Canonical_SMILES	CCCS[P@](=S)(Oc1ccc(cc1)SC)OCC
InChI	1/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChI_3D	1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,12,5,6,14,13,15,16,17,18/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCOOPSSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s5;s11;s13s14;d15;s6s9;s12s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.25,0;-.634,-4.8481,0;-.866,3.5104,0;3.4641,-3.75,0;-.134,-3.9821,0;2.5981,-3.25,0;0,-1.75,0;.366,-3.116,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;1.7321,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-3.817,0;4.0801,-4.683,0;4.7631,-4.5,0;-1.067,-4.5981,0;-.201,-5.0981,0;-.884,-5.2811,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.2141,-4.183,0;3.7141,-3.317,0;.299,-4.2321,0;-.567,-3.7321,0;2.3481,-3.683,0;2.8481,-2.817,0;
Duplicates	ChEBI38949_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38949_s0.sdf