CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101041 (1102)

Formula C₁₃H₁₈O₃

MW 222.28

InChIKey FRPFDONKAHIRLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.2535

PSA 43.37

MR 61.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.00531

PM7_Total_Energy_ev -2725.41486

PM7_Electronic_Energy_ev -17672.24654

PM7_Dipole_Debye 5.76186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 257.91

PM7_COSMO_Volue_cubic_ang 282.67

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 2.56807350891168

OPENEYE_Name (3~{S},3~{a}~{R},6~{a}~{S})-3-(4-methyl-2-oxo-pent-3-enyl)-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-one

SMILES C1(=O)C(C2CCCC2O1)CC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H]1CCC2)C

InChI 1/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3

InChI_3D 1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1

AuxInfo 1/0/N:11,12,5,6,7,2,13,3,4,9,8,10,1,15,14,16/E:(1,2)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s1;s6s8;s7s9;s3;s3;s4s8;d1;d4;s1s10;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:3.0782,-.0149,0;4.8558,-3.208,0;3.9873,-3.7036,0;4.8609,-2.208,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9822,-4.7036,0;3.1238,-3.1993,0;3.9974,-1.7037,0;4.0782,-.0199,0;5.7294,-1.7124,0;2.4944,.797,0;5.2876,-3.4602,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;4.4822,-4.7061,0;3.4822,-4.7011,0;3.9797,-5.2036,0;2.8716,-3.631,0;3.376,-2.7675,0;2.6921,-2.9471,0;4.2496,-1.2719,0;3.7452,-2.1354,0;

Duplicates CHEMBL101041;CHEMBL318001_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.sdf

Formula	C₁₃H₁₈O₃
MW	222.28
InChIKey	FRPFDONKAHIRLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.2535
PSA	43.37
MR	61.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.00531
PM7_Total_Energy_ev	-2725.41486
PM7_Electronic_Energy_ev	-17672.24654
PM7_Dipole_Debye	5.76186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	257.91
PM7_COSMO_Volue_cubic_ang	282.67
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	2.56807350891168
OPENEYE_Name	(3~{S},3~{a}~{R},6~{a}~{S})-3-(4-methyl-2-oxo-pent-3-enyl)-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-one
SMILES	C1(=O)C(C2CCCC2O1)CC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H]1CCC2)C
InChI	1/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3
InChI_3D	1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
AuxInfo	1/0/N:11,12,5,6,7,2,13,3,4,9,8,10,1,15,14,16/E:(1,2)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s1;s6s8;s7s9;s3;s3;s4s8;d1;d4;s1s10;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:3.0782,-.0149,0;4.8558,-3.208,0;3.9873,-3.7036,0;4.8609,-2.208,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9822,-4.7036,0;3.1238,-3.1993,0;3.9974,-1.7037,0;4.0782,-.0199,0;5.7294,-1.7124,0;2.4944,.797,0;5.2876,-3.4602,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;.1596,1.0584,0;.7969,1.2622,0;2.2806,-1.2767,0;1.1335,-.2114,0;1.5438,.993,0;4.4822,-4.7061,0;3.4822,-4.7011,0;3.9797,-5.2036,0;2.8716,-3.631,0;3.376,-2.7675,0;2.6921,-2.9471,0;4.2496,-1.2719,0;3.7452,-2.1354,0;
Duplicates	CHEMBL101041;CHEMBL318001_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101041.sdf