CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103396_s0_p0 (3503)

Formula C₆H₁₁NO₄S

MW 193.22

InChIKey OJYUNKKSBJSEAT-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.1193

PSA 139.42

MR 45.136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.91543

PM7_Total_Energy_ev -2430.46734

PM7_Electronic_Energy_ev -12557.06103

PM7_Dipole_Debye 5.37981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 210.45

PM7_COSMO_Volue_cubic_ang 223.19

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.7291283216783215

OPENEYE_Name 2-[(2~{R})-2-amino-3-sulfanyl-propyl]propanedioic acid

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

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

InChI 1/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m1/s1

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,10,9,11,12/E:(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,6,5,1,2,7,10,8,11,9,12/E:(5,6)(8,10)(9,11)/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;/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;.366,-2.366,0;-.5,.866,0;1.2321,-.866,0;-3.9641,1.134,0;-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;1.6651,-1.116,0;-4.3971,.884,0;

Duplicates CHEMBL103396_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.sdf

Formula	C₆H₁₁NO₄S
MW	193.22
InChIKey	OJYUNKKSBJSEAT-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.1193
PSA	139.42
MR	45.136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.91543
PM7_Total_Energy_ev	-2430.46734
PM7_Electronic_Energy_ev	-12557.06103
PM7_Dipole_Debye	5.37981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	210.45
PM7_COSMO_Volue_cubic_ang	223.19
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.7291283216783215
OPENEYE_Name	2-[(2~{R})-2-amino-3-sulfanyl-propyl]propanedioic acid
SMILES	C(=O)(C(C(=O)O)CC(CS)N)O
Canonical_SMILES	SC[C@@H](CC(C(=O)O)C(=O)O)N
InChI	1/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m1/s1
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,10,9,11,12/E:(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,6,5,1,2,7,10,8,11,9,12/E:(5,6)(8,10)(9,11)/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;/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;.366,-2.366,0;-.5,.866,0;1.2321,-.866,0;-3.9641,1.134,0;-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;1.6651,-1.116,0;-4.3971,.884,0;
Duplicates	CHEMBL103396_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p0.sdf