CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13267 (10998)

Formula C₇H₁₀O₆S₃

MW 286.33

InChIKey ZBNBQISDCFIEQC-SOMQBULBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 0.7234

PSA 187.8

MR 63.8514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.59129

PM7_Total_Energy_ev -3298.12843

PM7_Electronic_Energy_ev -19226.18605

PM7_Dipole_Debye 1.29588

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 248.85

PM7_COSMO_Volue_cubic_ang 297.48

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.690223379210431

OPENEYE_Name 2-[bis(carboxymethylsulfanyl)methylsulfanyl]acetic acid

SMILES C(=O)(CSC(SCC(=O)O)SCC(=O)O)O

Canonical_SMILES OC(=O)CSC(SCC(=O)O)SCC(=O)O

InChI 1/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14,15,16/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/gE:(1,2,3)/F:4,5,6,1,2,3,7,11,8,12,9,13,10,14,15,16/E:(1,2,3)(4,5,6)(8,10,12)(9,11,13)(14,15,16)/rA:26nCCCCCCCOOOOOOSSSHHHHHHHHHH/rB:;;s1;s2;s3;;d1;d2;d3;s1;s2;s3;s4s7;s5s7;s6s7;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;/rC:;1.0981,-4.0981,0;-4.0981,-1.0981,0;-.5,-.866,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;1,0,0;1.0981,-5.0981,0;-4.0981,-.0981,0;-.5,.866,0;1.9641,-3.5981,0;-4.9641,-1.5981,0;-1,-1.7321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.0179,-4.0311,0;.4821,-3.1651,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.75,-3.0311,0;-.25,1.299,0;2.3971,-3.8481,0;-5.3971,-1.3481,0;

Duplicates DB13267

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.sdf

Formula	C₇H₁₀O₆S₃
MW	286.33
InChIKey	ZBNBQISDCFIEQC-SOMQBULBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	0.7234
PSA	187.8
MR	63.8514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.59129
PM7_Total_Energy_ev	-3298.12843
PM7_Electronic_Energy_ev	-19226.18605
PM7_Dipole_Debye	1.29588
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	248.85
PM7_COSMO_Volue_cubic_ang	297.48
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.690223379210431
OPENEYE_Name	2-[bis(carboxymethylsulfanyl)methylsulfanyl]acetic acid
SMILES	C(=O)(CSC(SCC(=O)O)SCC(=O)O)O
Canonical_SMILES	OC(=O)CSC(SCC(=O)O)SCC(=O)O
InChI	1/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,12,10,13,14,15,16/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16)/gE:(1,2,3)/F:4,5,6,1,2,3,7,11,8,12,9,13,10,14,15,16/E:(1,2,3)(4,5,6)(8,10,12)(9,11,13)(14,15,16)/rA:26nCCCCCCCOOOOOOSSSHHHHHHHHHH/rB:;;s1;s2;s3;;d1;d2;d3;s1;s2;s3;s4s7;s5s7;s6s7;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;/rC:;1.0981,-4.0981,0;-4.0981,-1.0981,0;-.5,-.866,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;1,0,0;1.0981,-5.0981,0;-4.0981,-.0981,0;-.5,.866,0;1.9641,-3.5981,0;-4.9641,-1.5981,0;-1,-1.7321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.0179,-4.0311,0;.4821,-3.1651,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.75,-3.0311,0;-.25,1.299,0;2.3971,-3.8481,0;-5.3971,-1.3481,0;
Duplicates	DB13267
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13267.sdf