CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198639 (2541569)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey YGAZFGCBVZLCRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.4823

PSA 46.53

MR 68.6418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.12737

PM7_Total_Energy_ev -2970.39972

PM7_Electronic_Energy_ev -20732.1496

PM7_Dipole_Debye 3.88534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 263.45

PM7_COSMO_Volue_cubic_ang 301.37

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.2119502251718415

OPENEYE_Name (4~{a}~{R},8~{a}~{R})-3-(hydroxymethyl)-5,8~{a}-dimethyl-4,4~{a},7,8-tetrahydrobenzo[f]benzofuran-2-one

SMILES C1=C2C(=C(C(=O)O2)CO)CC3C1(CCC=C3C)C

Canonical_SMILES OCC1=C2C[C@@H]3C(=CCC[C@]3(C=C2OC1=O)C)C

InChI 1/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3

InChI_3D 1S/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3/t12-,15+/m1/s1

AuxInfo 1/0/N:13,14,8,2,10,9,1,15,6,3,4,11,5,7,12,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s3;d2;s4;s2;s3;s8;s6s9;s1s10s11;s6;s12;s4;d7;s5s7;s15;s1;s2;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:2.6189,1.5014,0;;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;.8671,-.5065,0;5.0282,.4889,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;1.744,-.0048,0;1.7499,1.0008,0;.8626,-1.5065,0;2.6142,.4978,0;4.7472,-1.2721,0;6.0282,.4882,0;4.4402,1.2993,0;5.0555,-2.2234,0;2.6211,2.0014,0;-.4343,-.2478,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.2833,-.8909,0;.5568,1.8967,0;1.2004,1.8944,0;1.3122,.2473,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;5.2228,-1.1179,0;4.2715,-1.4262,0;5.5445,-2.3277,0;

Duplicates CHEMBL5198639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	YGAZFGCBVZLCRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.4823
PSA	46.53
MR	68.6418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.12737
PM7_Total_Energy_ev	-2970.39972
PM7_Electronic_Energy_ev	-20732.1496
PM7_Dipole_Debye	3.88534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	263.45
PM7_COSMO_Volue_cubic_ang	301.37
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.2119502251718415
OPENEYE_Name	(4~{a}~{R},8~{a}~{R})-3-(hydroxymethyl)-5,8~{a}-dimethyl-4,4~{a},7,8-tetrahydrobenzo[f]benzofuran-2-one
SMILES	C1=C2C(=C(C(=O)O2)CO)CC3C1(CCC=C3C)C
Canonical_SMILES	OCC1=C2C[C@@H]3C(=CCC[C@]3(C=C2OC1=O)C)C
InChI	1/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3
InChI_3D	1S/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3/t12-,15+/m1/s1
AuxInfo	1/0/N:13,14,8,2,10,9,1,15,6,3,4,11,5,7,12,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s3;d2;s4;s2;s3;s8;s6s9;s1s10s11;s6;s12;s4;d7;s5s7;s15;s1;s2;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:2.6189,1.5014,0;;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;.8671,-.5065,0;5.0282,.4889,0;.0051,1.0096,0;2.6071,-.5099,0;.8772,1.5129,0;1.744,-.0048,0;1.7499,1.0008,0;.8626,-1.5065,0;2.6142,.4978,0;4.7472,-1.2721,0;6.0282,.4882,0;4.4402,1.2993,0;5.0555,-2.2234,0;2.6211,2.0014,0;-.4343,-.2478,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.2833,-.8909,0;.5568,1.8967,0;1.2004,1.8944,0;1.3122,.2473,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;5.2228,-1.1179,0;4.2715,-1.4262,0;5.5445,-2.3277,0;
Duplicates	CHEMBL5198639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198639.sdf