CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103952_s0_p0 (4074)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey IKZNLXWHQKRPMU-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.0546

PSA 102.12

MR 43.3642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.24551

PM7_Total_Energy_ev -1866.83964

PM7_Electronic_Energy_ev -9582.68557

PM7_Dipole_Debye 3.98319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 198.12

PM7_COSMO_Volue_cubic_ang 208.66

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.5291583032910805

OPENEYE_Name (2~{R},4~{S})-4-amino-2-methyl-5-sulfanyl-pentanoic acid

SMILES C(=O)(C(C)CC(CS)N)O

Canonical_SMILES SC[C@H](C[C@H](C(=O)O)C)N

InChI 1/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/t4-,5+/m1/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:;;;s1s2s3;s3s4;s6;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;s10;/rC:;.366,-1.366,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;-2.7321,-.7321,0;1,0,0;-.5,.866,0;-3.9641,1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-1.1651,0;-3.2321,-.7321,0;-.25,1.299,0;-4.3971,.884,0;

Duplicates CHEMBL103952_s0_p0;CHEMBL317073_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	IKZNLXWHQKRPMU-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.0546
PSA	102.12
MR	43.3642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.24551
PM7_Total_Energy_ev	-1866.83964
PM7_Electronic_Energy_ev	-9582.68557
PM7_Dipole_Debye	3.98319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	198.12
PM7_COSMO_Volue_cubic_ang	208.66
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.5291583032910805
OPENEYE_Name	(2~{R},4~{S})-4-amino-2-methyl-5-sulfanyl-pentanoic acid
SMILES	C(=O)(C(C)CC(CS)N)O
Canonical_SMILES	SC[C@H](C[C@H](C(=O)O)C)N
InChI	1/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/t4-,5+/m1/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:;;;s1s2s3;s3s4;s6;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;s10;/rC:;.366,-1.366,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;-2.7321,-.7321,0;1,0,0;-.5,.866,0;-3.9641,1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-1.1651,0;-3.2321,-.7321,0;-.25,1.299,0;-4.3971,.884,0;
Duplicates	CHEMBL103952_s0_p0;CHEMBL317073_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p0.sdf