CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109685 (10426)

Formula C₁₉H₁₄O₂

MW 274.32

InChIKey OWCXKLSYNKIFFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

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 3.64

logP 4.8658

PSA 40.46

MR 87.972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.47345

PM7_Total_Energy_ev -3112.77911

PM7_Electronic_Energy_ev -21597.92312

PM7_Dipole_Debye 2.65713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 289.11

PM7_COSMO_Volue_cubic_ang 323.24

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 3.347960793082886

OPENEYE_Name 7-methylbenzo[a]anthracene-3,9-diol

SMILES c1cc2c(cc3ccc(cc3c2C)O)c4c1cc(cc4)O

Canonical_SMILES Oc1ccc2c(c1)c(C)c1c(c2)c2ccc(cc2cc1)O

InChI 1/C19H14O2/c1-11-16-6-3-12-8-14(20)5-7-17(12)19(16)9-13-2-4-15(21)10-18(11)13/h2-10,20-21H,1H3

InChI_3D 1S/C19H14O2/c1-11-16-6-3-12-8-14(20)5-7-17(12)19(16)9-13-2-4-15(21)10-18(11)13/h2-10,20-21H,1H3

AuxInfo 1/0/N:19,3,1,5,6,2,4,8,7,9,16,11,10,18,17,13,12,15,14,21,20/rA:35nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s3d7;s1s8;s4d11;s2;s7s12d13;s9s10;s13d15;s5d9;s6d8;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s21;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-.874,.5136,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.1156,-2.5002,0;;-3.5161,-4.0056,0;-6.9809,-3.0014,0;.8705,.4921,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-2.1902,.267,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-3.5017,-.4878,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-6.9802,-3.5014,0;.8751,.9921,0;

Duplicates CHEMBL109685

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.sdf

Formula	C₁₉H₁₄O₂
MW	274.32
InChIKey	OWCXKLSYNKIFFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
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	3.64
logP	4.8658
PSA	40.46
MR	87.972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.47345
PM7_Total_Energy_ev	-3112.77911
PM7_Electronic_Energy_ev	-21597.92312
PM7_Dipole_Debye	2.65713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	289.11
PM7_COSMO_Volue_cubic_ang	323.24
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	3.347960793082886
OPENEYE_Name	7-methylbenzo[a]anthracene-3,9-diol
SMILES	c1cc2c(cc3ccc(cc3c2C)O)c4c1cc(cc4)O
Canonical_SMILES	Oc1ccc2c(c1)c(C)c1c(c2)c2ccc(cc2cc1)O
InChI	1/C19H14O2/c1-11-16-6-3-12-8-14(20)5-7-17(12)19(16)9-13-2-4-15(21)10-18(11)13/h2-10,20-21H,1H3
InChI_3D	1S/C19H14O2/c1-11-16-6-3-12-8-14(20)5-7-17(12)19(16)9-13-2-4-15(21)10-18(11)13/h2-10,20-21H,1H3
AuxInfo	1/0/N:19,3,1,5,6,2,4,8,7,9,16,11,10,18,17,13,12,15,14,21,20/rA:35nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s3d7;s1s8;s4d11;s2;s7s12d13;s9s10;s13d15;s5d9;s6d8;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s21;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-.874,.5136,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.1156,-2.5002,0;;-3.5161,-4.0056,0;-6.9809,-3.0014,0;.8705,.4921,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-2.1902,.267,0;-6.5494,-1.2427,0;-.8696,1.0136,0;-3.5017,-.4878,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-6.9802,-3.5014,0;.8751,.9921,0;
Duplicates	CHEMBL109685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109685.sdf