CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103952_s0_p7 (4075)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey IKZNLXWHQKRPMU-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP -0.3625

PSA 103.74

MR 44.6219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.52456

PM7_Total_Energy_ev -1865.6708

PM7_Electronic_Energy_ev -9765.97447

PM7_Dipole_Debye 12.28482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 192.19

PM7_COSMO_Volue_cubic_ang 202.14

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.1814541054956478

OPENEYE_Name (2~{R},4~{S})-4-azaniumyl-2-methyl-5-sulfanyl-pentanoate

SMILES C(=O)(C(C)CC(CS)[NH3+])[O-]

Canonical_SMILES SC[C@H](C[C@H](C(=O)O)C)[NH3+]

InChI 1/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/p+1/t4-,5+/m1/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:;;;s1s2s3;s3s4;s6;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.4821,-1.433,0;.299,-2.4821,0;1.1651,-2.9821,0;2.9641,-3.366,0;.4821,-3.1651,0;

Duplicates CHEMBL103952_s0_p7;CHEMBL317073_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	IKZNLXWHQKRPMU-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	-0.3625
PSA	103.74
MR	44.6219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.52456
PM7_Total_Energy_ev	-1865.6708
PM7_Electronic_Energy_ev	-9765.97447
PM7_Dipole_Debye	12.28482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	192.19
PM7_COSMO_Volue_cubic_ang	202.14
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.1814541054956478
OPENEYE_Name	(2~{R},4~{S})-4-azaniumyl-2-methyl-5-sulfanyl-pentanoate
SMILES	C(=O)(C(C)CC(CS)[NH3+])[O-]
Canonical_SMILES	SC[C@H](C[C@H](C(=O)O)C)[NH3+]
InChI	1/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c1-4(6(8)9)2-5(7)3-10/h4-5,10H,2-3,7H2,1H3,(H,8,9)/p+1/t4-,5+/m1/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:;;;s1s2s3;s3s4;s6;d1;s1;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.4821,-1.433,0;.299,-2.4821,0;1.1651,-2.9821,0;2.9641,-3.366,0;.4821,-3.1651,0;
Duplicates	CHEMBL103952_s0_p7;CHEMBL317073_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103952_s0_p7.sdf