CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101030 (1088)

Formula C₁₄H₁₆O₂

MW 216.28

InChIKey JYGJKZKLNWLLRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.5708

PSA 26.3

MR 62.114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.81421

PM7_Total_Energy_ev -2525.64363

PM7_Electronic_Energy_ev -16512.08803

PM7_Dipole_Debye 4.66963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 245.9

PM7_COSMO_Volue_cubic_ang 270.69

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.2441281546950034

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

SMILES c1ccc(cc1)CC2C(=O)OC3C2CCC3

Canonical_SMILES O=C1O[C@@H]2[C@@H]([C@@H]1Cc1ccccc1)CCC2

InChI 1/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2

InChI_3D 1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1

AuxInfo 1/0/N:1,2,3,8,4,5,9,10,14,6,12,11,13,7,15,16/E:(2,3)(5,6)/rA:32cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s7;s9s11;s10s12;s6s11;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:6.5968,-3.222,0;5.7297,-3.7202,0;6.6048,-2.222,0;4.8617,-3.2132,0;5.7368,-1.715,0;4.8609,-2.208,0;3.0782,-.0149,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;4.0782,-.0199,0;2.4944,.797,0;7.0286,-3.4742,0;5.7279,-4.2202,0;7.0394,-1.9749,0;4.4282,-3.4623,0;5.7408,-1.215,0;-.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;3.7452,-2.1354,0;4.2496,-1.2719,0;

Duplicates CHEMBL101030;CHEMBL102081

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.sdf

Formula	C₁₄H₁₆O₂
MW	216.28
InChIKey	JYGJKZKLNWLLRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.5708
PSA	26.3
MR	62.114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.81421
PM7_Total_Energy_ev	-2525.64363
PM7_Electronic_Energy_ev	-16512.08803
PM7_Dipole_Debye	4.66963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	245.9
PM7_COSMO_Volue_cubic_ang	270.69
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.2441281546950034
OPENEYE_Name	(3~{S},3~{a}~{R},6~{a}~{S})-3-benzyl-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-one
SMILES	c1ccc(cc1)CC2C(=O)OC3C2CCC3
Canonical_SMILES	O=C1O[C@@H]2[C@@H]([C@@H]1Cc1ccccc1)CCC2
InChI	1/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2
InChI_3D	1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
AuxInfo	1/0/N:1,2,3,8,4,5,9,10,14,6,12,11,13,7,15,16/E:(2,3)(5,6)/rA:32cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s7;s9s11;s10s12;s6s11;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:6.5968,-3.222,0;5.7297,-3.7202,0;6.6048,-2.222,0;4.8617,-3.2132,0;5.7368,-1.715,0;4.8609,-2.208,0;3.0782,-.0149,0;;.5842,-.8118,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;1.5413,.493,0;3.9974,-1.7037,0;4.0782,-.0199,0;2.4944,.797,0;7.0286,-3.4742,0;5.7279,-4.2202,0;7.0394,-1.9749,0;4.4282,-3.4623,0;5.7408,-1.215,0;-.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;3.7452,-2.1354,0;4.2496,-1.2719,0;
Duplicates	CHEMBL101030;CHEMBL102081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101030.sdf