CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21347_p7 (7314)

Formula C₆H₁₂N₂O₄S

MW 208.23

InChIKey DWPCPZJAHOETAG-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -6.35

logP -2.8902

PSA 155.18

MR 50.0208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.61878

PM7_Total_Energy_ev -2627.84892

PM7_Electronic_Energy_ev -13782.01267

PM7_Dipole_Debye 1.55776

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 219.4

PM7_COSMO_Volue_cubic_ang 228.58

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.6065

PM7_Electronigativity_ev 5.6065

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.8309375076173064

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-propanoate

SMILES C(=O)(C(CSCC(C(=O)[O-])[NH3+])[NH3+])[O-]

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

InChI 1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H

InChI_3D 1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p+2/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCN+N+OOO-O-SHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-1.634,-4.8301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.7679,-4.3301,0;-.5,.866,0;-1.634,-5.8301,0;-1.5,-2.5981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.933,-4.0801,0;.116,-1.799,0;.616,-.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.799,-1.616,0;-3.25,-5.6292,0;

Duplicates ChEBI21347_p7;ChEBI25013_s0_p7;ChEBI25205_p7;ChEBI178193

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.sdf

Formula	C₆H₁₂N₂O₄S
MW	208.23
InChIKey	DWPCPZJAHOETAG-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-6.35
logP	-2.8902
PSA	155.18
MR	50.0208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.61878
PM7_Total_Energy_ev	-2627.84892
PM7_Electronic_Energy_ev	-13782.01267
PM7_Dipole_Debye	1.55776
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	219.4
PM7_COSMO_Volue_cubic_ang	228.58
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.6065
PM7_Electronigativity_ev	5.6065
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.8309375076173064
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-propanoate
SMILES	C(=O)(C(CSCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CSC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H
InChI_3D	1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p+2/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCN+N+OOO-O-SHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-1.634,-4.8301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.7679,-4.3301,0;-.5,.866,0;-1.634,-5.8301,0;-1.5,-2.5981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2.933,-4.0801,0;.116,-1.799,0;.616,-.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.799,-1.616,0;-3.25,-5.6292,0;
Duplicates	ChEBI21347_p7;ChEBI25013_s0_p7;ChEBI25205_p7;ChEBI178193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p7.sdf