CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191230_p7 (105072)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey ZYVMPHJZWXIFDQ-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 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -0.1753

PSA 90.24

MR 44.3219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.66639

PM7_Total_Energy_ev -1865.77436

PM7_Electronic_Energy_ev -9670.36823

PM7_Dipole_Debye 9.4875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 193.37

PM7_COSMO_Volue_cubic_ang 203.65

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.164000461680517

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

SMILES C(=O)(C(C)(CCSC)[NH3+])[O-]

Canonical_SMILES C[C@@]([NH3+])(C(=O)O)CCSC

InChI 1/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;-1.366,-.366,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI191230_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	ZYVMPHJZWXIFDQ-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	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-0.1753
PSA	90.24
MR	44.3219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.66639
PM7_Total_Energy_ev	-1865.77436
PM7_Electronic_Energy_ev	-9670.36823
PM7_Dipole_Debye	9.4875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	193.37
PM7_COSMO_Volue_cubic_ang	203.65
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.164000461680517
OPENEYE_Name	(2~{S})-2-azaniumyl-2-methyl-4-methylsulfanyl-butanoate
SMILES	C(=O)(C(C)(CCSC)[NH3+])[O-]
Canonical_SMILES	C[C@@]([NH3+])(C(=O)O)CCSC
InChI	1/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:;-1.366,-.366,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI191230_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p7.sdf