CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185099 (2526856)

Formula C₁₃H₁₈O₅S₂

MW 318.4

InChIKey BXJJLKVDEHLLBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.2985

PSA 120.25

MR 79.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.0029

PM7_Total_Energy_ev -3669.82984

PM7_Electronic_Energy_ev -25940.48662

PM7_Dipole_Debye 4.34578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.984

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 299.89

PM7_COSMO_Volue_cubic_ang 374.81

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 7.984

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 2.6459557032115173

OPENEYE_Name (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[(3~{R})-dithiolan-3-yl]pentanoate

SMILES c1(c(oc(=O)o1)COC(=O)CCCCC2CCSS2)C

Canonical_SMILES O=C(OCc1oc(=O)oc1C)CCCC[C@H]1SSCC1

InChI 1/C13H18O5S2/c1-9-11(18-13(15)17-9)8-16-12(14)5-3-2-4-10-6-7-19-20-10/h10H,2-8H2,1H3

InChI_3D 1S/C13H18O5S2/c1-9-11(18-13(15)17-9)8-16-12(14)5-3-2-4-10-6-7-19-20-10/h10H,2-8H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:8,13,12,11,10,5,6,9,1,7,2,4,3,15,14,18,16,17,19,20/rA:38cCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s1;s2;s4;s7;s10;s11s12;d3;d4;s1s3;s2s3;s4s9;s6;s7s19;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.9517,.8998,0;-9.2851,3.1777,0;-10.0301,2.5083,0;-8.421,2.6745,0;-.5889,-.8082,0;-1.2577,1.2606,0;-3.9029,1.2084,0;-6.7564,2.1344,0;-4.8541,1.5171,0;-5.8053,1.8257,0;2.2646,1.2597,0;-2.7434,-.0783,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-9.6259,1.5919,0;-8.6266,1.6955,0;-9.6561,3.5129,0;-8.9901,3.5813,0;-10.4638,2.2594,0;-10.3232,2.9133,0;-8.2169,3.131,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-4.0572,.7328,0;-3.7486,1.684,0;-6.6021,2.61,0;-6.9108,1.6588,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.6509,2.3013,0;-5.9596,1.3501,0;

Duplicates CHEMBL5185099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.sdf

Formula	C₁₃H₁₈O₅S₂
MW	318.4
InChIKey	BXJJLKVDEHLLBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.2985
PSA	120.25
MR	79.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.0029
PM7_Total_Energy_ev	-3669.82984
PM7_Electronic_Energy_ev	-25940.48662
PM7_Dipole_Debye	4.34578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.984
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	299.89
PM7_COSMO_Volue_cubic_ang	374.81
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	7.984
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	2.6459557032115173
OPENEYE_Name	(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[(3~{R})-dithiolan-3-yl]pentanoate
SMILES	c1(c(oc(=O)o1)COC(=O)CCCCC2CCSS2)C
Canonical_SMILES	O=C(OCc1oc(=O)oc1C)CCCC[C@H]1SSCC1
InChI	1/C13H18O5S2/c1-9-11(18-13(15)17-9)8-16-12(14)5-3-2-4-10-6-7-19-20-10/h10H,2-8H2,1H3
InChI_3D	1S/C13H18O5S2/c1-9-11(18-13(15)17-9)8-16-12(14)5-3-2-4-10-6-7-19-20-10/h10H,2-8H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:8,13,12,11,10,5,6,9,1,7,2,4,3,15,14,18,16,17,19,20/rA:38cCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s1;s2;s4;s7;s10;s11s12;d3;d4;s1s3;s2s3;s4s9;s6;s7s19;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.9517,.8998,0;-9.2851,3.1777,0;-10.0301,2.5083,0;-8.421,2.6745,0;-.5889,-.8082,0;-1.2577,1.2606,0;-3.9029,1.2084,0;-6.7564,2.1344,0;-4.8541,1.5171,0;-5.8053,1.8257,0;2.2646,1.2597,0;-2.7434,-.0783,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-9.6259,1.5919,0;-8.6266,1.6955,0;-9.6561,3.5129,0;-8.9901,3.5813,0;-10.4638,2.2594,0;-10.3232,2.9133,0;-8.2169,3.131,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-4.0572,.7328,0;-3.7486,1.684,0;-6.6021,2.61,0;-6.9108,1.6588,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.6509,2.3013,0;-5.9596,1.3501,0;
Duplicates	CHEMBL5185099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185099.sdf