CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191230_p0 (105071)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey ZYVMPHJZWXIFDQ-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 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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP 1.2418

PSA 88.62

MR 43.0642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.3175

PM7_Total_Energy_ev -1866.66607

PM7_Electronic_Energy_ev -9656.20929

PM7_Dipole_Debye 1.18697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 194.74

PM7_COSMO_Volue_cubic_ang 206.27

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.1905664666512807

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

SMILES C(=O)(C(C)(CCSC)N)O

Canonical_SMILES C[C@@](C(=O)O)(CCSC)N

InChI 1/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:2,3,4,5,1,6,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s9;/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;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI191230_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	ZYVMPHJZWXIFDQ-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	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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	1.2418
PSA	88.62
MR	43.0642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.3175
PM7_Total_Energy_ev	-1866.66607
PM7_Electronic_Energy_ev	-9656.20929
PM7_Dipole_Debye	1.18697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	194.74
PM7_COSMO_Volue_cubic_ang	206.27
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.1905664666512807
OPENEYE_Name	(2~{S})-2-amino-2-methyl-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(C)(CCSC)N)O
Canonical_SMILES	C[C@@](C(=O)O)(CCSC)N
InChI	1/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:2,3,4,5,1,6,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s6;d1;s1;s3s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s9;/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;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI191230_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191230_p0.sdf