CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34714 (11192)

Formula C₅H₁₂NO₃PS₂

MW 229.25

InChIKey MCWXGJITAZMZEV-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 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.0244

PSA 114.76

MR 54.4797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.90866

PM7_Total_Energy_ev -2379.15773

PM7_Electronic_Energy_ev -12668.87688

PM7_Dipole_Debye 4.19604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 222.62

PM7_COSMO_Volue_cubic_ang 255.91

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.3999499064921186

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

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

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

InChI 1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/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)(8,9)/F:m/E:m/rA:24nCCCCCNOOOPSSHHHHHHHHHHHH/rB:;;;s1;s1s2;d1;s3;s4;s8s9;d10;s5s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;0,1.7321,0;-2.5,-4.3301,0;-3.2321,-1.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-.634,-3.0981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.933,-.616,0;-.067,-1.116,0;-1,.866,0;

Duplicates ChEBI34714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.sdf

Formula	C₅H₁₂NO₃PS₂
MW	229.25
InChIKey	MCWXGJITAZMZEV-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	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.0244
PSA	114.76
MR	54.4797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.90866
PM7_Total_Energy_ev	-2379.15773
PM7_Electronic_Energy_ev	-12668.87688
PM7_Dipole_Debye	4.19604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	222.62
PM7_COSMO_Volue_cubic_ang	255.91
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.3999499064921186
OPENEYE_Name	2-dimethoxyphosphinothioylsulfanyl-~{N}-methyl-acetamide
SMILES	C(=O)(CSP(=S)(OC)OC)NC
Canonical_SMILES	CNC(=O)CSP(=S)(OC)OC
InChI	1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/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)(8,9)/F:m/E:m/rA:24nCCCCCNOOOPSSHHHHHHHHHHHH/rB:;;;s1;s1s2;d1;s3;s4;s8s9;d10;s5s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;0,1.7321,0;-2.5,-4.3301,0;-3.2321,-1.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-.634,-3.0981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.933,-.616,0;-.067,-1.116,0;-1,.866,0;
Duplicates	ChEBI34714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34714.sdf