CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30313_s0 (8870)

Formula C₈H₁₃O₂S₂

MW 205.31

InChIKey AGBQKNBQESQNJD-XTMFNXSYNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.7851

PSA 87.9

MR 55.4098

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.07606

PM7_Total_Energy_ev -2104.76144

PM7_Electronic_Energy_ev -11134.13329

PM7_Dipole_Debye 20.91988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.354

PM7_LUMO_Energy_ev 1.237

PM7_COSMO_Area_square_ang 232.51

PM7_COSMO_Volue_cubic_ang 244.37

PM7_Electron_Affinity_ev -1.237

PM7_Ionization_Energy_ev 4.354

PM7_Energy_Gap_ev 5.591

PM7_Global_Hardness_ev 2.7955

PM7_Global_Softness_ev 0.3577177606868181

PM7_Chemical_Potential_ev -1.5585

PM7_Electronigativity_ev 1.5585

PM7_Back_Donation_Energy_ev -0.698875

PM7_Electrophilicity_ev 0.4344343140761939

OPENEYE_Name 5-[(3~{S})-dithiolan-3-yl]pentanoate

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)/p-1/fC8H13O2S2/q-1

InChI_3D 1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1

AuxInfo 1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/E:(9,10)/F:m/E:m/rA:25cCCCCCCCCO-OSSHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;s1;d1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/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;-4.1886,5.9259,0;-2.6898,6.7941,0;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;

Duplicates ChEBI30313_s0;ChEBI83088

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.sdf

Formula	C₈H₁₃O₂S₂
MW	205.31
InChIKey	AGBQKNBQESQNJD-XTMFNXSYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.7851
PSA	87.9
MR	55.4098
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.07606
PM7_Total_Energy_ev	-2104.76144
PM7_Electronic_Energy_ev	-11134.13329
PM7_Dipole_Debye	20.91988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.354
PM7_LUMO_Energy_ev	1.237
PM7_COSMO_Area_square_ang	232.51
PM7_COSMO_Volue_cubic_ang	244.37
PM7_Electron_Affinity_ev	-1.237
PM7_Ionization_Energy_ev	4.354
PM7_Energy_Gap_ev	5.591
PM7_Global_Hardness_ev	2.7955
PM7_Global_Softness_ev	0.3577177606868181
PM7_Chemical_Potential_ev	-1.5585
PM7_Electronigativity_ev	1.5585
PM7_Back_Donation_Energy_ev	-0.698875
PM7_Electrophilicity_ev	0.4344343140761939
OPENEYE_Name	5-[(3~{S})-dithiolan-3-yl]pentanoate
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)/p-1/fC8H13O2S2/q-1
InChI_3D	1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
AuxInfo	1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/E:(9,10)/F:m/E:m/rA:25cCCCCCCCCO-OSSHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;s1;d1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/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;-4.1886,5.9259,0;-2.6898,6.7941,0;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;
Duplicates	ChEBI30313_s0;ChEBI83088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30313_s0.sdf