CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44003_p7 (13313)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey YAXAFCHJCYILRU-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.6141

PSA 79.21

MR 44.3782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.20457

PM7_Total_Energy_ev -1865.40659

PM7_Electronic_Energy_ev -9533.02212

PM7_Dipole_Debye 10.01075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 198.37

PM7_COSMO_Volue_cubic_ang 206.06

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.244527610732046

OPENEYE_Name (2~{S})-2-(methylammonio)-4-methylsulfanyl-butanoate

SMILES C(=O)(C(CCSC)[NH2+]C)[O-]

Canonical_SMILES CSCC[C@@H](C(=O)O)[NH2+]C

InChI 1/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.2321,.134,0;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,-.299,0;-1.9821,.567,0;-2.6651,.384,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI44003_p7;ChEBI61885

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	YAXAFCHJCYILRU-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.6141
PSA	79.21
MR	44.3782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.20457
PM7_Total_Energy_ev	-1865.40659
PM7_Electronic_Energy_ev	-9533.02212
PM7_Dipole_Debye	10.01075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	198.37
PM7_COSMO_Volue_cubic_ang	206.06
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.244527610732046
OPENEYE_Name	(2~{S})-2-(methylammonio)-4-methylsulfanyl-butanoate
SMILES	C(=O)(C(CCSC)[NH2+]C)[O-]
Canonical_SMILES	CSCC[C@@H](C(=O)O)[NH2+]C
InChI	1/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.2321,.134,0;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,-.299,0;-1.9821,.567,0;-2.6651,.384,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI44003_p7;ChEBI61885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44003_p7.sdf