CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38730 (12463)

Formula C₅H₁₂NO₄PS

MW 213.19

InChIKey PZXOQEXFMJCDPG-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 0.44

logP 1.2574

PSA 99.74

MR 47.5752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.17685

PM7_Total_Energy_ev -2497.94114

PM7_Electronic_Energy_ev -12808.93913

PM7_Dipole_Debye 6.49346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 236.14

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.9774328923076925

OPENEYE_Name 2-dimethoxyphosphorylsulfanyl-~{N}-methyl-acetamide

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

Canonical_SMILES CNC(=O)CSP(=O)(OC)OC

InChI 1/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12/E:(2,3)(9,10)/F:m/E:m/rA:24nCCCCCNOOOOPSHHHHHHHHHHHH/rB:;;;s1;s1s2;d1;;s3;s4;d8s9s10;s5s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;0,1.7321,0;-3.2321,-1.5981,0;.2321,-3.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;.4821,-3.1651,0;-.0179,-4.0311,0;.6651,-3.8481,0;-.933,-.616,0;-.067,-1.116,0;-1,.866,0;

Duplicates ChEBI38730

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.sdf

Formula	C₅H₁₂NO₄PS
MW	213.19
InChIKey	PZXOQEXFMJCDPG-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	0.44
logP	1.2574
PSA	99.74
MR	47.5752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.17685
PM7_Total_Energy_ev	-2497.94114
PM7_Electronic_Energy_ev	-12808.93913
PM7_Dipole_Debye	6.49346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	236.14
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.9774328923076925
OPENEYE_Name	2-dimethoxyphosphorylsulfanyl-~{N}-methyl-acetamide
SMILES	C(=O)(CSP(=O)(OC)OC)NC
Canonical_SMILES	CNC(=O)CSP(=O)(OC)OC
InChI	1/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12/E:(2,3)(9,10)/F:m/E:m/rA:24nCCCCCNOOOOPSHHHHHHHHHHHH/rB:;;;s1;s1s2;d1;;s3;s4;d8s9s10;s5s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;0,1.7321,0;-3.2321,-1.5981,0;.2321,-3.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;.4821,-3.1651,0;-.0179,-4.0311,0;.6651,-3.8481,0;-.933,-.616,0;-.067,-1.116,0;-1,.866,0;
Duplicates	ChEBI38730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38730.sdf