CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38990_s0 (12581)

Formula C₈H₁₈NO₄PS₂

MW 287.33

InChIKey LESVOLZBIFDZGS-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.3791

PSA 125.04

MR 69.5872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.78305

PM7_Total_Energy_ev -3124.25671

PM7_Electronic_Energy_ev -17836.6027

PM7_Dipole_Debye 5.21698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 305.49

PM7_COSMO_Volue_cubic_ang 326.67

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 3.084583931000371

OPENEYE_Name (2~{R})-2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-~{N}-methyl-propanamide

SMILES C(=O)(C(C)SCCSP(=O)(OC)OC)NC

Canonical_SMILES CNC(=O)[C@H](SCCSP(=O)(OC)OC)C

InChI 1/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12,13,14,15,16/E:(3,4)(12,13)/F:m/E:m/rA:34cCCCCCCCCNOOOOPSSHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2;s1s3;d1;;s4;s5;d11s12s13;s6s8;s7s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-1,-1.7321,0;0,1.7321,0;2.8301,-5.0981,0;4.8301,-1.634,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;4.6962,-3.866,0;3.3301,-4.2321,0;4.3301,-2.5,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;4.3971,-1.384,0;5.2631,-1.884,0;5.0801,-1.201,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;-.933,-.616,0;-1,.866,0;

Duplicates ChEBI38990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.sdf

Formula	C₈H₁₈NO₄PS₂
MW	287.33
InChIKey	LESVOLZBIFDZGS-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.3791
PSA	125.04
MR	69.5872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.78305
PM7_Total_Energy_ev	-3124.25671
PM7_Electronic_Energy_ev	-17836.6027
PM7_Dipole_Debye	5.21698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	305.49
PM7_COSMO_Volue_cubic_ang	326.67
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	3.084583931000371
OPENEYE_Name	(2~{R})-2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-~{N}-methyl-propanamide
SMILES	C(=O)(C(C)SCCSP(=O)(OC)OC)NC
Canonical_SMILES	CNC(=O)[C@H](SCCSP(=O)(OC)OC)C
InChI	1/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12,13,14,15,16/E:(3,4)(12,13)/F:m/E:m/rA:34cCCCCCCCCNOOOOPSSHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2;s1s3;d1;;s4;s5;d11s12s13;s6s8;s7s14;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-1,-1.7321,0;0,1.7321,0;2.8301,-5.0981,0;4.8301,-1.634,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;4.6962,-3.866,0;3.3301,-4.2321,0;4.3301,-2.5,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;4.3971,-1.384,0;5.2631,-1.884,0;5.0801,-1.201,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;-.933,-.616,0;-1,.866,0;
Duplicates	ChEBI38990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38990_s0.sdf