CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44003_p0 (13312)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey YAXAFCHJCYILRU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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 -2.44

logP 0.803

PSA 74.63

MR 43.1205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.09585

PM7_Total_Energy_ev -1866.27118

PM7_Electronic_Energy_ev -9522.72789

PM7_Dipole_Debye 3.50044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 198.74

PM7_COSMO_Volue_cubic_ang 207.07

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.0249900898824613

OPENEYE_Name (2~{S})-2-(methylamino)-4-methylsulfanyl-butanoic acid

SMILES C(=O)(C(CCSC)NC)O

Canonical_SMILES CSCC[C@@H](C(=O)O)NC

InChI 1/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:2,3,4,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:;-2.2321,-.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI44003_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	YAXAFCHJCYILRU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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	-2.44
logP	0.803
PSA	74.63
MR	43.1205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.09585
PM7_Total_Energy_ev	-1866.27118
PM7_Electronic_Energy_ev	-9522.72789
PM7_Dipole_Debye	3.50044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	198.74
PM7_COSMO_Volue_cubic_ang	207.07
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.0249900898824613
OPENEYE_Name	(2~{S})-2-(methylamino)-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(CCSC)NC)O
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC
InChI	1/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:2,3,4,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:;-2.2321,-.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI44003_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p0.sdf