CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101147_p7 (1227)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey ZIPKWPPCKXBHEO-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 7

Unbranched_Chain 3

Chiral_Centers 1

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 0.5

logP -0.2184

PSA 103.74

MR 44.6219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.65316

PM7_Total_Energy_ev -1865.9163

PM7_Electronic_Energy_ev -9932.56427

PM7_Dipole_Debye 9.64311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 198.47

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.3849135130088386

OPENEYE_Name (5~{S})-5-azaniumyl-6-sulfanyl-hexanoate

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

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

InChI 1/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,2,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-2.866,-2.9641,0;1,0,0;-.5,.866,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.5,-5.1962,0;-3.299,-2.7141,0;

Duplicates CHEMBL101147_p7;CHEMBL102006_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	ZIPKWPPCKXBHEO-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	7
Unbranched_Chain	3
Chiral_Centers	1
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	0.5
logP	-0.2184
PSA	103.74
MR	44.6219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.65316
PM7_Total_Energy_ev	-1865.9163
PM7_Electronic_Energy_ev	-9932.56427
PM7_Dipole_Debye	9.64311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	198.47
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.3849135130088386
OPENEYE_Name	(5~{S})-5-azaniumyl-6-sulfanyl-hexanoate
SMILES	C(=O)(CCCC(CS)[NH3+])[O-]
Canonical_SMILES	SC[C@H](CCCC(=O)O)[NH3+]
InChI	1/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,2,5,6,1,7,8,9,10/E:(8,9)/F:m/E:m/rA:23cCCCCCCN+OO-SHHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-2.866,-2.9641,0;1,0,0;-.5,.866,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.5,-5.1962,0;-3.299,-2.7141,0;
Duplicates	CHEMBL101147_p7;CHEMBL102006_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p7.sdf