CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21347_p0 (7313)

Formula C₆H₁₂N₂O₄S

MW 208.23

InChIKey DWPCPZJAHOETAG-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -7.77

logP -0.056

PSA 151.94

MR 47.5054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.29766

PM7_Total_Energy_ev -2629.82968

PM7_Electronic_Energy_ev -13681.46364

PM7_Dipole_Debye 2.85612

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 223.75

PM7_COSMO_Volue_cubic_ang 234.79

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.8295967170524325

OPENEYE_Name (2~{R})-2-amino-3-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-propanoic acid

SMILES C(=O)(C(CSCC(C(=O)O)N)N)O

Canonical_SMILES N[C@H](C(=O)O)CSC[C@@H](C(=O)O)N

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/h9,11H

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)/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:3,4,5,6,1,2,7,8,11,9,12,10,13/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:25cCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;2.4641,-3.7321,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.5981,0;-.5,.866,0;1.4641,-3.7321,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;3.2141,-2.433,0;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;4.2631,-3.116,0;-.25,1.299,0;1.2141,-4.1651,0;

Duplicates ChEBI21347_p0;ChEBI25013_s0_p0;ChEBI25205_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.sdf

Formula	C₆H₁₂N₂O₄S
MW	208.23
InChIKey	DWPCPZJAHOETAG-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-7.77
logP	-0.056
PSA	151.94
MR	47.5054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.29766
PM7_Total_Energy_ev	-2629.82968
PM7_Electronic_Energy_ev	-13681.46364
PM7_Dipole_Debye	2.85612
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	223.75
PM7_COSMO_Volue_cubic_ang	234.79
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.8295967170524325
OPENEYE_Name	(2~{R})-2-amino-3-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-propanoic acid
SMILES	C(=O)(C(CSCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSC[C@@H](C(=O)O)N
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/h9,11H
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)/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:3,4,5,6,1,2,7,8,11,9,12,10,13/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:25cCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;2.4641,-3.7321,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;2.9641,-4.5981,0;-.5,.866,0;1.4641,-3.7321,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;3.2141,-2.433,0;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;4.2631,-3.116,0;-.25,1.299,0;1.2141,-4.1651,0;
Duplicates	ChEBI21347_p0;ChEBI25013_s0_p0;ChEBI25205_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21347_p0.sdf