CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00166 (82)

Formula C₈H₁₄O₂S₂

MW 206.32

InChIKey AGBQKNBQESQNJD-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.7851

PSA 87.9

MR 55.4098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.15496

PM7_Total_Energy_ev -2116.9695

PM7_Electronic_Energy_ev -11203.99137

PM7_Dipole_Debye 2.75238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 236.45

PM7_COSMO_Volue_cubic_ang 247.17

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 2.91248198229354

OPENEYE_Name 5-[(3~{R})-dithiolan-3-yl]pentanoic acid

SMILES C(=O)(CCCCC1CCSS1)O

Canonical_SMILES OC(=O)CCCC[C@H]1SSCC1

InChI 1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

AuxInfo 1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/E:(9,10)/F:8,7,6,5,2,3,4,1,10,9,11,12/rA:26cCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;d1;s1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:-3.1886,5.9273,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;-2.6898,6.7941,0;-4.1886,5.9259,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-2.2547,5.3127,0;-3.12,4.8114,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;-4.4392,6.3586,0;

Duplicates DB00166;DB06253_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.sdf

Formula	C₈H₁₄O₂S₂
MW	206.32
InChIKey	AGBQKNBQESQNJD-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.7851
PSA	87.9
MR	55.4098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.15496
PM7_Total_Energy_ev	-2116.9695
PM7_Electronic_Energy_ev	-11203.99137
PM7_Dipole_Debye	2.75238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	236.45
PM7_COSMO_Volue_cubic_ang	247.17
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	2.91248198229354
OPENEYE_Name	5-[(3~{R})-dithiolan-3-yl]pentanoic acid
SMILES	C(=O)(CCCCC1CCSS1)O
Canonical_SMILES	OC(=O)CCCC[C@H]1SSCC1
InChI	1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
AuxInfo	1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/E:(9,10)/F:8,7,6,5,2,3,4,1,10,9,11,12/rA:26cCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;d1;s1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:-3.1886,5.9273,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;-2.6898,6.7941,0;-4.1886,5.9259,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-2.2547,5.3127,0;-3.12,4.8114,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;-4.4392,6.3586,0;
Duplicates	DB00166;DB06253_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00166.sdf