CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109459 (10158)

Formula C₂₀H₁₆O₂

MW 288.35

InChIKey LEBYPDLSTJNDGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

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 3.93

logP 5.1742

PSA 40.46

MR 92.938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.03883

PM7_Total_Energy_ev -3262.46285

PM7_Electronic_Energy_ev -23805.5721

PM7_Dipole_Debye 2.02109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 301.17

PM7_COSMO_Volue_cubic_ang 342.51

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 6.614

PM7_Global_Hardness_ev 3.307

PM7_Global_Softness_ev 0.3023888720895071

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.82675

PM7_Electrophilicity_ev 3.2327450861808287

OPENEYE_Name 7,12-dimethylbenzo[a]anthracene-3,9-diol

SMILES c1cc2c(c3c1cc(cc3)O)c(c4ccc(cc4c2C)O)C

Canonical_SMILES Oc1ccc2c(c1)c(C)c1c(c2C)c2ccc(cc2cc1)O

InChI 1/C20H16O2/c1-11-17-6-3-13-9-14(21)5-8-18(13)20(17)12(2)16-7-4-15(22)10-19(11)16/h3-10,21-22H,1-2H3

InChI_3D 1S/C20H16O2/c1-11-17-6-3-13-9-14(21)5-8-18(13)20(17)12(2)16-7-4-15(22)10-19(11)16/h3-10,21-22H,1-2H3

AuxInfo 1/0/N:19,20,1,6,5,2,4,3,7,8,15,16,9,17,18,12,11,10,13,14,21,22/rA:38nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1s7;s3d9;s2;s4;s8s12;s10d11;s11d13;d12s14;s5d7;s6d8;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-5.2449,-.9818,0;-.874,.5136,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;;-6.1156,-2.5002,0;-3.5161,-4.0056,0;-3.4981,.7622,0;.8705,.4921,0;-6.9809,-3.0014,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-5.2449,-.4818,0;-.8696,1.0136,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;.8751,.9921,0;-6.9802,-3.5014,0;

Duplicates CHEMBL109459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.sdf

Formula	C₂₀H₁₆O₂
MW	288.35
InChIKey	LEBYPDLSTJNDGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
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	3.93
logP	5.1742
PSA	40.46
MR	92.938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.03883
PM7_Total_Energy_ev	-3262.46285
PM7_Electronic_Energy_ev	-23805.5721
PM7_Dipole_Debye	2.02109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	301.17
PM7_COSMO_Volue_cubic_ang	342.51
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	6.614
PM7_Global_Hardness_ev	3.307
PM7_Global_Softness_ev	0.3023888720895071
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.82675
PM7_Electrophilicity_ev	3.2327450861808287
OPENEYE_Name	7,12-dimethylbenzo[a]anthracene-3,9-diol
SMILES	c1cc2c(c3c1cc(cc3)O)c(c4ccc(cc4c2C)O)C
Canonical_SMILES	Oc1ccc2c(c1)c(C)c1c(c2C)c2ccc(cc2cc1)O
InChI	1/C20H16O2/c1-11-17-6-3-13-9-14(21)5-8-18(13)20(17)12(2)16-7-4-15(22)10-19(11)16/h3-10,21-22H,1-2H3
InChI_3D	1S/C20H16O2/c1-11-17-6-3-13-9-14(21)5-8-18(13)20(17)12(2)16-7-4-15(22)10-19(11)16/h3-10,21-22H,1-2H3
AuxInfo	1/0/N:19,20,1,6,5,2,4,3,7,8,15,16,9,17,18,12,11,10,13,14,21,22/rA:38nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1s7;s3d9;s2;s4;s8s12;s10d11;s11d13;d12s14;s5d7;s6d8;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-5.2449,-.9818,0;-.874,.5136,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;;-6.1156,-2.5002,0;-3.5161,-4.0056,0;-3.4981,.7622,0;.8705,.4921,0;-6.9809,-3.0014,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-5.2449,-.4818,0;-.8696,1.0136,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;.8751,.9921,0;-6.9802,-3.5014,0;
Duplicates	CHEMBL109459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109459.sdf