CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109167 (9827)

Formula C₁₈H₁₆O₂

MW 264.32

InChIKey YIRGLZIZVMMQEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.5348

PSA 40.46

MR 83.362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.66187

PM7_Total_Energy_ev -3017.24438

PM7_Electronic_Energy_ev -21059.08377

PM7_Dipole_Debye 2.11874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 288.12

PM7_COSMO_Volue_cubic_ang 325.9

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 2.8262809941520466

OPENEYE_Name 5,7-dimethyl-6-phenyl-naphthalene-2,3-diol

SMILES c1ccc(cc1)c2c(cc3cc(c(cc3c2C)O)O)C

Canonical_SMILES Cc1cc2cc(O)c(cc2c(c1c1ccccc1)C)O

InChI 1/C18H16O2/c1-11-8-14-9-16(19)17(20)10-15(14)12(2)18(11)13-6-4-3-5-7-13/h3-10,19-20H,1-2H3

InChI_3D 1S/C18H16O2/c1-11-8-14-9-16(19)17(20)10-15(14)12(2)18(11)13-6-4-3-5-7-13/h3-10,19-20H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,11,9,10,15,16,12,19,20/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s8s9;d4s5;s11;s6d12;d10s12;d7;d8s15;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s20;/rC:-3.262,2.8765,0;-2.3989,3.3815,0;-3.262,1.8764,0;-1.5269,2.8814,0;-2.3901,1.3764,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-3.6958,3.1252,0;-2.4011,3.8815,0;-3.6947,1.6258,0;-1.0954,3.1339,0;-2.3901,.8764,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;

Duplicates CHEMBL109167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.sdf

Formula	C₁₈H₁₆O₂
MW	264.32
InChIKey	YIRGLZIZVMMQEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.5348
PSA	40.46
MR	83.362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.66187
PM7_Total_Energy_ev	-3017.24438
PM7_Electronic_Energy_ev	-21059.08377
PM7_Dipole_Debye	2.11874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	288.12
PM7_COSMO_Volue_cubic_ang	325.9
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	2.8262809941520466
OPENEYE_Name	5,7-dimethyl-6-phenyl-naphthalene-2,3-diol
SMILES	c1ccc(cc1)c2c(cc3cc(c(cc3c2C)O)O)C
Canonical_SMILES	Cc1cc2cc(O)c(cc2c(c1c1ccccc1)C)O
InChI	1/C18H16O2/c1-11-8-14-9-16(19)17(20)10-15(14)12(2)18(11)13-6-4-3-5-7-13/h3-10,19-20H,1-2H3
InChI_3D	1S/C18H16O2/c1-11-8-14-9-16(19)17(20)10-15(14)12(2)18(11)13-6-4-3-5-7-13/h3-10,19-20H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,11,9,10,15,16,12,19,20/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s8s9;d4s5;s11;s6d12;d10s12;d7;d8s15;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s20;/rC:-3.262,2.8765,0;-2.3989,3.3815,0;-3.262,1.8764,0;-1.5269,2.8814,0;-2.3901,1.3764,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-1.5181,1.8763,0;0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-3.6958,3.1252,0;-2.4011,3.8815,0;-3.6947,1.6258,0;-1.0954,3.1339,0;-2.3901,.8764,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;
Duplicates	CHEMBL109167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109167.sdf