CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38718 (12456)

Formula C₁₀H₂₀NO₅PS₂

MW 329.37

InChIKey KLGMSAOQDHLCOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.2826

PSA 132.27

MR 80.283

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.4959

PM7_Total_Energy_ev -3692.49998

PM7_Electronic_Energy_ev -25814.80522

PM7_Dipole_Debye 4.80873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 309.97

PM7_COSMO_Volue_cubic_ang 386.03

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.037343927508791

OPENEYE_Name ethyl ~{N}-(2-diethoxyphosphinothioylsulfanylacetyl)-~{N}-methyl-carbamate

SMILES C(=O)(CSP(=S)(OCC)OCC)N(C(=O)OCC)C

Canonical_SMILES CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C

InChI 1/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

InChI_3D 1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

AuxInfo 1/0/N:3,4,5,6,8,9,10,7,1,2,11,12,13,14,15,16,17,18,19/E:(2,3)(6,7)(15,16)/rA:39nCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s5;s1s2s6;d1;d2;s2s8;s9;s10;s15s16;d17;s7s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.5,.866,0;-4,0,0;-3,-5.1962,0;-.2679,-4.4641,0;0,1.7321,0;-.5,-.866,0;-3,0,0;-2.5,-4.3301,0;.2321,-3.5981,0;-.5,.866,0;1,0,0;-2,1.7321,0;-2,0,0;-2,-3.4641,0;-.634,-3.0981,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-1,-1.7321,0;-4,-.5,0;-4,.5,0;-4.5,0,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.701,-4.2141,0;.1651,-4.7141,0;-.5179,-4.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3,.5,0;-3,-.5,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.4821,-3.1651,0;.6651,-3.8481,0;

Duplicates ChEBI38718

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.sdf

Formula	C₁₀H₂₀NO₅PS₂
MW	329.37
InChIKey	KLGMSAOQDHLCOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.2826
PSA	132.27
MR	80.283
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.4959
PM7_Total_Energy_ev	-3692.49998
PM7_Electronic_Energy_ev	-25814.80522
PM7_Dipole_Debye	4.80873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	309.97
PM7_COSMO_Volue_cubic_ang	386.03
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.037343927508791
OPENEYE_Name	ethyl ~{N}-(2-diethoxyphosphinothioylsulfanylacetyl)-~{N}-methyl-carbamate
SMILES	C(=O)(CSP(=S)(OCC)OCC)N(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C
InChI	1/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3
InChI_3D	1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3
AuxInfo	1/0/N:3,4,5,6,8,9,10,7,1,2,11,12,13,14,15,16,17,18,19/E:(2,3)(6,7)(15,16)/rA:39nCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s5;s1s2s6;d1;d2;s2s8;s9;s10;s15s16;d17;s7s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.5,.866,0;-4,0,0;-3,-5.1962,0;-.2679,-4.4641,0;0,1.7321,0;-.5,-.866,0;-3,0,0;-2.5,-4.3301,0;.2321,-3.5981,0;-.5,.866,0;1,0,0;-2,1.7321,0;-2,0,0;-2,-3.4641,0;-.634,-3.0981,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-1,-1.7321,0;-4,-.5,0;-4,.5,0;-4.5,0,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.701,-4.2141,0;.1651,-4.7141,0;-.5179,-4.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3,.5,0;-3,-.5,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.4821,-3.1651,0;.6651,-3.8481,0;
Duplicates	ChEBI38718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38718.sdf