CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17853_p7 (6674)

Formula C₄H₁₀NOS

MW 120.19

InChIKey YBWLIIDAKFNRBL-LEHZCAMNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP -0.492

PSA 70.01

MR 33.0981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.38466

PM7_Total_Energy_ev -1277.95277

PM7_Electronic_Energy_ev -5359.60013

PM7_Dipole_Debye 13.45445

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.796

PM7_LUMO_Energy_ev -4.395

PM7_COSMO_Area_square_ang 160.72

PM7_COSMO_Volue_cubic_ang 151.45

PM7_Electron_Affinity_ev 4.395

PM7_Ionization_Energy_ev 12.796

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -8.5955

PM7_Electronigativity_ev 8.5955

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 8.794503065111297

OPENEYE_Name 2-acetylsulfanylethylammonium

SMILES C(=O)(C)SCC[NH3+]

Canonical_SMILES CC(=O)SCC[NH3+]

InChI 1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1/fC4H10NOS/h5H/q+1

InChI_3D 1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1

AuxInfo 1/1/N:2,3,4,1,5,6,7/F:m/rA:17nCCCCN+OSHHHHHHHHHH/rB:s1;;s3;s3;d1;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;

Duplicates ChEBI17853_p7;ChEBI58295

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.sdf

Formula	C₄H₁₀NOS
MW	120.19
InChIKey	YBWLIIDAKFNRBL-LEHZCAMNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	-0.492
PSA	70.01
MR	33.0981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.38466
PM7_Total_Energy_ev	-1277.95277
PM7_Electronic_Energy_ev	-5359.60013
PM7_Dipole_Debye	13.45445
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.796
PM7_LUMO_Energy_ev	-4.395
PM7_COSMO_Area_square_ang	160.72
PM7_COSMO_Volue_cubic_ang	151.45
PM7_Electron_Affinity_ev	4.395
PM7_Ionization_Energy_ev	12.796
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-8.5955
PM7_Electronigativity_ev	8.5955
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	8.794503065111297
OPENEYE_Name	2-acetylsulfanylethylammonium
SMILES	C(=O)(C)SCC[NH3+]
Canonical_SMILES	CC(=O)SCC[NH3+]
InChI	1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1/fC4H10NOS/h5H/q+1
InChI_3D	1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1
AuxInfo	1/1/N:2,3,4,1,5,6,7/F:m/rA:17nCCCCN+OSHHHHHHHHHH/rB:s1;;s3;s3;d1;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-2.5,1.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,.866,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;
Duplicates	ChEBI17853_p7;ChEBI58295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p7.sdf