CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192942 (2535391)

Formula C₁₄H₁₈O₅S₂

MW 330.41

InChIKey KUWKTSQKTKDJLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.1027

PSA 127.34

MR 84.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.01799

PM7_Total_Energy_ev -3792.28844

PM7_Electronic_Energy_ev -27111.95917

PM7_Dipole_Debye 7.17223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.022

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 310.54

PM7_COSMO_Volue_cubic_ang 388.1

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.022

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 2.6911682006920414

OPENEYE_Name (5-hydroxy-4-oxo-pyran-2-yl)methyl 5-[(3~{R})-dithiolan-3-yl]pentanoate

SMILES c1c(occ(c1=O)O)COC(=O)CCCCC2CCSS2

Canonical_SMILES O=C(OCc1occ(c(=O)c1)O)CCCC[C@H]1SSCC1

InChI 1/C14H18O5S2/c15-12-7-10(18-9-13(12)16)8-19-14(17)4-2-1-3-11-5-6-20-21-11/h7,9,11,16H,1-6,8H2

InChI_3D 1S/C14H18O5S2/c15-12-7-10(18-9-13(12)16)8-19-14(17)4-2-1-3-11-5-6-20-21-11/h7,9,11,16H,1-6,8H2/t11-/m1/s1

AuxInfo 1/0/N:14,13,12,11,7,8,1,10,2,4,9,5,3,6,15,18,16,17,19,20,21/rA:39cCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;;s7;s7;s4;s6;s9;s11;s12s13;d5;d6;s2s4;s3;s6s10;s8;s9s20;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-3.467,1.995,0;-9.1975,5.5252,0;-10.0641,5.0232,0;-8.4551,4.8553,0;-1.735,2.0001,0;-4.3345,2.4925,0;-6.937,3.9848,0;-5.202,2.9899,0;-6.0695,3.4874,0;0,-1,0;-3.4641,.995,0;0,2.0104,0;1.7328,-.0038,0;-2.6025,2.4976,0;-9.8567,4.0433,0;-8.8575,3.9394,0;-1.3001,.2469,0;1.3012,1.7514,0;-9.4917,5.9295,0;-8.8259,5.8597,0;-10.5396,4.8687,0;-10.2678,5.4798,0;-8.1616,5.2601,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.8208,3.9211,0;-6.3183,3.0536,0;2.1662,.2456,0;

Duplicates CHEMBL5192942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.sdf

Formula	C₁₄H₁₈O₅S₂
MW	330.41
InChIKey	KUWKTSQKTKDJLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.1027
PSA	127.34
MR	84.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.01799
PM7_Total_Energy_ev	-3792.28844
PM7_Electronic_Energy_ev	-27111.95917
PM7_Dipole_Debye	7.17223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.022
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	310.54
PM7_COSMO_Volue_cubic_ang	388.1
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.022
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	2.6911682006920414
OPENEYE_Name	(5-hydroxy-4-oxo-pyran-2-yl)methyl 5-[(3~{R})-dithiolan-3-yl]pentanoate
SMILES	c1c(occ(c1=O)O)COC(=O)CCCCC2CCSS2
Canonical_SMILES	O=C(OCc1occ(c(=O)c1)O)CCCC[C@H]1SSCC1
InChI	1/C14H18O5S2/c15-12-7-10(18-9-13(12)16)8-19-14(17)4-2-1-3-11-5-6-20-21-11/h7,9,11,16H,1-6,8H2
InChI_3D	1S/C14H18O5S2/c15-12-7-10(18-9-13(12)16)8-19-14(17)4-2-1-3-11-5-6-20-21-11/h7,9,11,16H,1-6,8H2/t11-/m1/s1
AuxInfo	1/0/N:14,13,12,11,7,8,1,10,2,4,9,5,3,6,15,18,16,17,19,20,21/rA:39cCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;;s7;s7;s4;s6;s9;s11;s12s13;d5;d6;s2s4;s3;s6s10;s8;s9s20;s1;s2;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;-3.467,1.995,0;-9.1975,5.5252,0;-10.0641,5.0232,0;-8.4551,4.8553,0;-1.735,2.0001,0;-4.3345,2.4925,0;-6.937,3.9848,0;-5.202,2.9899,0;-6.0695,3.4874,0;0,-1,0;-3.4641,.995,0;0,2.0104,0;1.7328,-.0038,0;-2.6025,2.4976,0;-9.8567,4.0433,0;-8.8575,3.9394,0;-1.3001,.2469,0;1.3012,1.7514,0;-9.4917,5.9295,0;-8.8259,5.8597,0;-10.5396,4.8687,0;-10.2678,5.4798,0;-8.1616,5.2601,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.8208,3.9211,0;-6.3183,3.0536,0;2.1662,.2456,0;
Duplicates	CHEMBL5192942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192942.sdf