CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185721 (2527519)

Formula C₁₇H₁₆O₂

MW 252.31

InChIKey WGTDBZGNCWHCCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.51

logP 3.7846

PSA 26.3

MR 75.2745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.43645

PM7_Total_Energy_ev -2894.20358

PM7_Electronic_Energy_ev -19134.98269

PM7_Dipole_Debye 4.29802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 290.48

PM7_COSMO_Volue_cubic_ang 309.08

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.666320403321471

OPENEYE_Name 7-benzyloxytetralin-1-one

SMILES c1ccc(cc1)COc2ccc3c(c2)C(=O)CCC3

Canonical_SMILES O=C1CCCc2c1cc(OCc1ccccc1)cc2

InChI 1/C17H16O2/c18-17-8-4-7-14-9-10-15(11-16(14)17)19-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2

InChI_3D 1S/C17H16O2/c18-17-8-4-7-14-9-10-15(11-16(14)17)19-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2

AuxInfo 1/0/N:1,2,3,16,5,6,14,15,4,7,8,17,11,10,12,9,13,18,19/E:(2,3)(5,6)/rA:35nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;s9;s10;s13;s14s15;s11;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8596,-4.5116,0;-1.7278,-4.0154,0;.0072,-4.0129,0;.8679,1.5135,0;-1.7293,-3.0102,0;.0057,-3.0077,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8639,-1.5012,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8589,-5.0116,0;-2.1601,-4.2666,0;.4402,-4.2629,0;.8679,2.0135,0;-2.1634,-2.7621,0;.4391,-2.7584,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;

Duplicates CHEMBL5185721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.sdf

Formula	C₁₇H₁₆O₂
MW	252.31
InChIKey	WGTDBZGNCWHCCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.51
logP	3.7846
PSA	26.3
MR	75.2745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.43645
PM7_Total_Energy_ev	-2894.20358
PM7_Electronic_Energy_ev	-19134.98269
PM7_Dipole_Debye	4.29802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	290.48
PM7_COSMO_Volue_cubic_ang	309.08
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.666320403321471
OPENEYE_Name	7-benzyloxytetralin-1-one
SMILES	c1ccc(cc1)COc2ccc3c(c2)C(=O)CCC3
Canonical_SMILES	O=C1CCCc2c1cc(OCc1ccccc1)cc2
InChI	1/C17H16O2/c18-17-8-4-7-14-9-10-15(11-16(14)17)19-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2
InChI_3D	1S/C17H16O2/c18-17-8-4-7-14-9-10-15(11-16(14)17)19-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2
AuxInfo	1/0/N:1,2,3,16,5,6,14,15,4,7,8,17,11,10,12,9,13,18,19/E:(2,3)(5,6)/rA:35nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;s9;s10;s13;s14s15;s11;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8596,-4.5116,0;-1.7278,-4.0154,0;.0072,-4.0129,0;.8679,1.5135,0;-1.7293,-3.0102,0;.0057,-3.0077,0;0,1.0057,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-.8639,-1.5012,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8589,-5.0116,0;-2.1601,-4.2666,0;.4402,-4.2629,0;.8679,2.0135,0;-2.1634,-2.7621,0;.4391,-2.7584,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;
Duplicates	CHEMBL5185721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185721.sdf