CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00138_p0 (41)

Formula C₆H₁₂N₂O₄S₂

MW 240.29

InChIKey LEVWYRKDKASIDU-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 4

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 -7.03

logP 0.5922

PSA 177.24

MR 55.0964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.59275

PM7_Total_Energy_ev -2806.94118

PM7_Electronic_Energy_ev -14999.03481

PM7_Dipole_Debye 0.79967

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 246.37

PM7_COSMO_Volue_cubic_ang 268.31

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.563805066352474

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

SMILES C(=O)(C(CSSCC(C(=O)O)N)N)O

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

InChI 1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:3,4,5,6,1,2,7,8,11,9,12,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/rA:26cCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3;s4s13;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;-1.134,-5.6962,0;-1,-1.7321,0;-1.5,-4.3301,0;-.5,-.866,0;-2,-5.1962,0;.366,-1.366,0;-2.5,-6.0622,0;1,0,0;-1.134,-6.6962,0;-.5,.866,0;-.268,-5.1962,0;-1.5,-2.5981,0;-1,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.933,-.616,0;-2.433,-4.9462,0;.799,-1.116,0;.366,-1.866,0;-2.25,-6.4952,0;-3,-6.0622,0;-.25,1.299,0;.1651,-5.4462,0;

Duplicates DB00138_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.sdf

Formula	C₆H₁₂N₂O₄S₂
MW	240.29
InChIKey	LEVWYRKDKASIDU-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	4
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	-7.03
logP	0.5922
PSA	177.24
MR	55.0964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.59275
PM7_Total_Energy_ev	-2806.94118
PM7_Electronic_Energy_ev	-14999.03481
PM7_Dipole_Debye	0.79967
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	246.37
PM7_COSMO_Volue_cubic_ang	268.31
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.563805066352474
OPENEYE_Name	(2~{R})-2-amino-3-[[(2~{R})-2-amino-2-carboxy-ethyl]disulfanyl]propanoic acid
SMILES	C(=O)(C(CSSCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N
InChI	1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:3,4,5,6,1,2,7,8,11,9,12,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/rA:26cCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3;s4s13;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s12;/rC:;-1.134,-5.6962,0;-1,-1.7321,0;-1.5,-4.3301,0;-.5,-.866,0;-2,-5.1962,0;.366,-1.366,0;-2.5,-6.0622,0;1,0,0;-1.134,-6.6962,0;-.5,.866,0;-.268,-5.1962,0;-1.5,-2.5981,0;-1,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.933,-.616,0;-2.433,-4.9462,0;.799,-1.116,0;.366,-1.866,0;-2.25,-6.4952,0;-3,-6.0622,0;-.25,1.299,0;.1651,-5.4462,0;
Duplicates	DB00138_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p0.sdf