CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03760 (4044)

Formula C₈H₁₆O₂S₂

MW 208.33

InChIKey IZFHEQBZOYJLPK-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2497

PSA 114.9

MR 58.1998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.00232

PM7_Total_Energy_ev -2143.94551

PM7_Electronic_Energy_ev -11568.01959

PM7_Dipole_Debye 1.49184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 251.9

PM7_COSMO_Volue_cubic_ang 263.44

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.6018845700824498

OPENEYE_Name (6~{R})-6,8-bis(sulfanyl)octanoic acid

SMILES C(=O)(CCCCC(CCS)S)O

Canonical_SMILES SCC[C@@H](CCCCC(=O)O)S

InChI 1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/E:(9,10)/F:4,3,5,2,6,7,8,1,10,9,11,12/rA:28cCCCCCCCCOOSSHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;d1;s1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-.25,1.299,0;-3.75,-7.3612,0;-1.201,-4.5801,0;

Duplicates DB03760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.sdf

Formula	C₈H₁₆O₂S₂
MW	208.33
InChIKey	IZFHEQBZOYJLPK-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2497
PSA	114.9
MR	58.1998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.00232
PM7_Total_Energy_ev	-2143.94551
PM7_Electronic_Energy_ev	-11568.01959
PM7_Dipole_Debye	1.49184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	251.9
PM7_COSMO_Volue_cubic_ang	263.44
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.6018845700824498
OPENEYE_Name	(6~{R})-6,8-bis(sulfanyl)octanoic acid
SMILES	C(=O)(CCCCC(CCS)S)O
Canonical_SMILES	SCC[C@@H](CCCCC(=O)O)S
InChI	1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/E:(9,10)/F:4,3,5,2,6,7,8,1,10,9,11,12/rA:28cCCCCCCCCOOSSHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;d1;s1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-.25,1.299,0;-3.75,-7.3612,0;-1.201,-4.5801,0;
Duplicates	DB03760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03760.sdf