CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195002 (2537666)

Formula C₁₁H₂₀O₄S₂

MW 280.4

InChIKey CFKPNUDBNUQZHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.5969

PSA 117.36

MR 71.6676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.82823

PM7_Total_Energy_ev -3156.64796

PM7_Electronic_Energy_ev -20948.01393

PM7_Dipole_Debye 4.33338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 291.23

PM7_COSMO_Volue_cubic_ang 336.51

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 2.9647930174563593

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] 5-[(3~{R})-dithiolan-3-yl]pentanoate

SMILES C(=O)(CCCCC1CCSS1)OC(CO)CO

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

InChI 1/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2

InChI_3D 1S/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2/t10-/m1/s1

AuxInfo 1/0/N:8,7,6,5,2,3,9,10,11,4,1,13,14,12,15,16,17/E:(7,8)(12,13)/rA:37cCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;;;s9s10;d1;s9;s10;s1s11;s3;s4s16;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/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;-3.8245,7.2925,0;-5.5551,6.29,0;-4.6898,6.7912,0;-2.6898,6.7941,0;-2.9592,7.7937,0;-6.4204,5.7888,0;-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;-4.0751,7.7251,0;-3.5739,6.8598,0;-5.3045,5.8574,0;-5.8057,6.7227,0;-4.9404,7.2239,0;-2.9599,8.2937,0;-6.4197,5.2888,0;

Duplicates CHEMBL5195002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.sdf

Formula	C₁₁H₂₀O₄S₂
MW	280.4
InChIKey	CFKPNUDBNUQZHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.5969
PSA	117.36
MR	71.6676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.82823
PM7_Total_Energy_ev	-3156.64796
PM7_Electronic_Energy_ev	-20948.01393
PM7_Dipole_Debye	4.33338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	291.23
PM7_COSMO_Volue_cubic_ang	336.51
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	2.9647930174563593
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] 5-[(3~{R})-dithiolan-3-yl]pentanoate
SMILES	C(=O)(CCCCC1CCSS1)OC(CO)CO
Canonical_SMILES	OCC(OC(=O)CCCC[C@H]1SSCC1)CO
InChI	1/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2
InChI_3D	1S/C11H20O4S2/c12-7-9(8-13)15-11(14)4-2-1-3-10-5-6-16-17-10/h9-10,12-13H,1-8H2/t10-/m1/s1
AuxInfo	1/0/N:8,7,6,5,2,3,9,10,11,4,1,13,14,12,15,16,17/E:(7,8)(12,13)/rA:37cCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;;;s9s10;d1;s9;s10;s1s11;s3;s4s16;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/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;-3.8245,7.2925,0;-5.5551,6.29,0;-4.6898,6.7912,0;-2.6898,6.7941,0;-2.9592,7.7937,0;-6.4204,5.7888,0;-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;-4.0751,7.7251,0;-3.5739,6.8598,0;-5.3045,5.8574,0;-5.8057,6.7227,0;-4.9404,7.2239,0;-2.9599,8.2937,0;-6.4197,5.2888,0;
Duplicates	CHEMBL5195002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195002.sdf