CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102084_s0_p0 (2248)

Formula C₇H₁₃NO₄S

MW 207.24

InChIKey WNORPFGYLPQIGJ-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

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 -0.67

logP 0.5094

PSA 139.42

MR 49.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.99161

PM7_Total_Energy_ev -2580.28467

PM7_Electronic_Energy_ev -14168.7935

PM7_Dipole_Debye 3.77363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 223.55

PM7_COSMO_Volue_cubic_ang 242.99

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.6510132380506093

OPENEYE_Name 2-[(3~{R})-3-amino-4-sulfanyl-butyl]propanedioic acid

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

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

InChI 1/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/t4-/m1/s1

AuxInfo 1/1/N:4,3,5,7,6,1,2,8,9,11,10,12,13/E:(6,7)(9,10,11,12)/gE:(1,2)/F:4,3,5,7,6,1,2,8,11,9,12,10,13/E:(6,7)(9,11)(10,12)/rA:26cCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;;s3;;s1s2s3;s4s5;s7;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s11;s12;s13;/rC:;-1,-1.7321,0;-1.366,-.366,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-3.5981,-.2321,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-4.8301,1.634,0;-1.116,.067,0;-1.616,-.799,0;-2.4821,-.299,0;-1.9821,.567,0;-4.2141,.701,0;-3.7141,1.567,0;-.067,-1.116,0;-2.8481,1.067,0;-3.3481,-.6651,0;-4.0981,-.2321,0;-.25,1.299,0;-.75,-3.0311,0;-5.2631,1.384,0;

Duplicates CHEMBL102084_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.sdf

Formula	C₇H₁₃NO₄S
MW	207.24
InChIKey	WNORPFGYLPQIGJ-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
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	-0.67
logP	0.5094
PSA	139.42
MR	49.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.99161
PM7_Total_Energy_ev	-2580.28467
PM7_Electronic_Energy_ev	-14168.7935
PM7_Dipole_Debye	3.77363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	223.55
PM7_COSMO_Volue_cubic_ang	242.99
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.6510132380506093
OPENEYE_Name	2-[(3~{R})-3-amino-4-sulfanyl-butyl]propanedioic acid
SMILES	C(=O)(C(C(=O)O)CCC(CS)N)O
Canonical_SMILES	SC[C@@H](CCC(C(=O)O)C(=O)O)N
InChI	1/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H13NO4S/c8-4(3-13)1-2-5(6(9)10)7(11)12/h4-5,13H,1-3,8H2,(H,9,10)(H,11,12)/t4-/m1/s1
AuxInfo	1/1/N:4,3,5,7,6,1,2,8,9,11,10,12,13/E:(6,7)(9,10,11,12)/gE:(1,2)/F:4,3,5,7,6,1,2,8,11,9,12,10,13/E:(6,7)(9,11)(10,12)/rA:26cCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;;s3;;s1s2s3;s4s5;s7;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s11;s12;s13;/rC:;-1,-1.7321,0;-1.366,-.366,0;-2.2321,.134,0;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-3.5981,-.2321,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-4.8301,1.634,0;-1.116,.067,0;-1.616,-.799,0;-2.4821,-.299,0;-1.9821,.567,0;-4.2141,.701,0;-3.7141,1.567,0;-.067,-1.116,0;-2.8481,1.067,0;-3.3481,-.6651,0;-4.0981,-.2321,0;-.25,1.299,0;-.75,-3.0311,0;-5.2631,1.384,0;
Duplicates	CHEMBL102084_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102084_s0_p0.sdf