CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179370 (95369)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey NBRCIHAGNJRRRI-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.3625

PSA 74.63

MR 42.2365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.8116

PM7_Total_Energy_ev -1838.98695

PM7_Electronic_Energy_ev -8602.731

PM7_Dipole_Debye 0.78431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 204.41

PM7_COSMO_Volue_cubic_ang 197.89

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.357631020505484

OPENEYE_Name (~{E})-~{N}-(2-hydroxyethyl)-3-methylsulfanyl-prop-2-enamide

SMILES C(=CSC)C(=O)NCCO

Canonical_SMILES CS/C=C/C(=O)NCCO

InChI 1/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/f/h7H

InChI_3D 1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+

AuxInfo 1/1/N:4,1,5,6,2,3,7,9,8,10/F:m/rA:21nCCCCCCNOOSHHHHHHHHHHH/rB:w1;s1;;;s5;s3s5;d3;s6;s2s4;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-.5,2.5981,0;-1,3.4641,0;0,1.7321,0;-1.5,.866,0;-1.5,4.3301,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.067,2.8481,0;-.933,2.3481,0;-1.433,3.2141,0;-.567,3.7141,0;.5,1.7321,0;-2,4.3301,0;

Duplicates ChEBI179370

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	NBRCIHAGNJRRRI-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.3625
PSA	74.63
MR	42.2365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.8116
PM7_Total_Energy_ev	-1838.98695
PM7_Electronic_Energy_ev	-8602.731
PM7_Dipole_Debye	0.78431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	204.41
PM7_COSMO_Volue_cubic_ang	197.89
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.357631020505484
OPENEYE_Name	(~{E})-~{N}-(2-hydroxyethyl)-3-methylsulfanyl-prop-2-enamide
SMILES	C(=CSC)C(=O)NCCO
Canonical_SMILES	CS/C=C/C(=O)NCCO
InChI	1/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/f/h7H
InChI_3D	1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+
AuxInfo	1/1/N:4,1,5,6,2,3,7,9,8,10/F:m/rA:21nCCCCCCNOOSHHHHHHHHHHH/rB:w1;s1;;;s5;s3s5;d3;s6;s2s4;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-.5,2.5981,0;-1,3.4641,0;0,1.7321,0;-1.5,.866,0;-1.5,4.3301,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.067,2.8481,0;-.933,2.3481,0;-1.433,3.2141,0;-.567,3.7141,0;.5,1.7321,0;-2,4.3301,0;
Duplicates	ChEBI179370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179370.sdf