CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101147_p0 (1226)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey ZIPKWPPCKXBHEO-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 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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.1987

PSA 102.12

MR 43.3642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.4435

PM7_Total_Energy_ev -1866.86182

PM7_Electronic_Energy_ev -9156.19944

PM7_Dipole_Debye 2.7902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 202.64

PM7_COSMO_Volue_cubic_ang 204.5

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 2.6728388446681492

OPENEYE_Name (5~{S})-5-amino-6-sulfanyl-hexanoic acid

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

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

InChI 1/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:3,4,2,5,6,1,7,8,9,10/E:(8,9)/F:3,4,2,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s10;/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;-.933,-.616,0;-.067,-1.116,0;-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;-2.866,-2.4641,0;-3.299,-3.2141,0;-.25,1.299,0;-3.5,-5.1962,0;

Duplicates CHEMBL101147_p0;CHEMBL102006_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	ZIPKWPPCKXBHEO-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	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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.1987
PSA	102.12
MR	43.3642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.4435
PM7_Total_Energy_ev	-1866.86182
PM7_Electronic_Energy_ev	-9156.19944
PM7_Dipole_Debye	2.7902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	202.64
PM7_COSMO_Volue_cubic_ang	204.5
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	2.6728388446681492
OPENEYE_Name	(5~{S})-5-amino-6-sulfanyl-hexanoic acid
SMILES	C(=O)(CCCC(CS)N)O
Canonical_SMILES	SC[C@H](CCCC(=O)O)N
InChI	1/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:3,4,2,5,6,1,7,8,9,10/E:(8,9)/F:3,4,2,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:s1;s2;s3;;s4s5;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s10;/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;-.933,-.616,0;-.067,-1.116,0;-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;-2.866,-2.4641,0;-3.299,-3.2141,0;-.25,1.299,0;-3.5,-5.1962,0;
Duplicates	CHEMBL101147_p0;CHEMBL102006_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101147_p0.sdf