CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34917_s0 (11350)

Formula C₁₂H₁₇O₄PS₂

MW 320.36

InChIKey XAMUDJHXFNRLCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.1919

PSA 111.96

MR 82.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.07613

PM7_Total_Energy_ev -3415.0906

PM7_Electronic_Energy_ev -23061.89844

PM7_Dipole_Debye 4.33473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 314.73

PM7_COSMO_Volue_cubic_ang 368.61

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.2540381615784564

OPENEYE_Name ethyl (2~{R})-2-dimethoxyphosphinothioylsulfanyl-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCC)SP(=S)(OC)OC

Canonical_SMILES CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC

InChI 1/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

InChI_3D 1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,6,12,7,13,15,16,14,17,18,19/E:(2,3)(6,7)(8,9)(14,15)/rA:36cCCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s6s7;d7;s7s11;s9;s10;s15s16;d17;s12s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;2.5981,4.2604,0;-4,3.7604,0;-2,5.7604,0;1.7321,4.7604,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-3,3.7604,0;-2,4.7604,0;-2,3.7604,0;-2,2.7604,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,4.6934,0;2.3481,3.8274,0;3.0311,4.0104,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-2.5,5.7604,0;-1.5,5.7604,0;-2,6.2604,0;1.4821,4.3274,0;1.9821,5.1934,0;.5,3.7604,0;

Duplicates ChEBI34917_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.sdf

Formula	C₁₂H₁₇O₄PS₂
MW	320.36
InChIKey	XAMUDJHXFNRLCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.1919
PSA	111.96
MR	82.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.07613
PM7_Total_Energy_ev	-3415.0906
PM7_Electronic_Energy_ev	-23061.89844
PM7_Dipole_Debye	4.33473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	314.73
PM7_COSMO_Volue_cubic_ang	368.61
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.2540381615784564
OPENEYE_Name	ethyl (2~{R})-2-dimethoxyphosphinothioylsulfanyl-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCC)SP(=S)(OC)OC
Canonical_SMILES	CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC
InChI	1/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
InChI_3D	1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,6,12,7,13,15,16,14,17,18,19/E:(2,3)(6,7)(8,9)(14,15)/rA:36cCCCCCCCCCCCCOOOOPSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s6s7;d7;s7s11;s9;s10;s15s16;d17;s12s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;2.5981,4.2604,0;-4,3.7604,0;-2,5.7604,0;1.7321,4.7604,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-3,3.7604,0;-2,4.7604,0;-2,3.7604,0;-2,2.7604,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,4.6934,0;2.3481,3.8274,0;3.0311,4.0104,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-2.5,5.7604,0;-1.5,5.7604,0;-2,6.2604,0;1.4821,4.3274,0;1.9821,5.1934,0;.5,3.7604,0;
Duplicates	ChEBI34917_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34917_s0.sdf