CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108767 (9391)

Formula C₂₀H₁₅NO₃

MW 317.34

InChIKey CJUOVDQUHOAHEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.4118

PSA 70.42

MR 90.4625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.48636

PM7_Total_Energy_ev -3730.86839

PM7_Electronic_Energy_ev -29204.50066

PM7_Dipole_Debye 6.44993

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 295.08

PM7_COSMO_Volue_cubic_ang 367.49

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.447701353637902

OPENEYE_Name 1,8-dihydroxy-10-(4-pyridylmethyl)-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccncc4

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2Cc2ccncc2)cccc1O

InChI 1/C20H15NO3/c22-16-5-1-3-13-15(11-12-7-9-21-10-8-12)14-4-2-6-17(23)19(14)20(24)18(13)16/h1-10,15,22-23H,11H2

InChI_3D 1S/C20H15NO3/c22-16-5-1-3-13-15(11-12-7-9-21-10-8-12)14-4-2-6-17(23)19(14)20(24)18(13)16/h1-10,15,22-23H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,20,15,13,14,19,16,17,11,12,18,21,23,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s11s12;s13s14;s15s19;s9d10;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s23;s24;/rC:-2.3134,-1.4573,0;1.6708,-4.8228,0;-1.3228,-1.63,0;1.3306,-3.8717,0;-2.9627,-2.2252,0;1.0202,-5.5928,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6363,-3.3468,0;-.3104,-4.4684,0;-.988,-2.5781,0;.3403,-3.6985,0;;-2.6215,-3.1657,0;.0292,-5.4117,0;-1.2967,-4.2874,0;0,-2.75,0;0,-1.75,0;0,2.0104,0;-1.9431,-5.0504,0;-3.2674,-3.9291,0;-.6173,-6.1747,0;-2.484,-.9873,0;2.1628,-4.9118,0;-1,-1.2482,0;1.6527,-3.4894,0;-3.4549,-2.1372,0;1.1889,-6.0635,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4926,-2.6643,0;.5,-1.75,0;-.5,-1.75,0;-3.0983,-4.3996,0;-.4485,-6.6453,0;

Duplicates CHEMBL108767

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.sdf

Formula	C₂₀H₁₅NO₃
MW	317.34
InChIKey	CJUOVDQUHOAHEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.4118
PSA	70.42
MR	90.4625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.48636
PM7_Total_Energy_ev	-3730.86839
PM7_Electronic_Energy_ev	-29204.50066
PM7_Dipole_Debye	6.44993
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	295.08
PM7_COSMO_Volue_cubic_ang	367.49
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.447701353637902
OPENEYE_Name	1,8-dihydroxy-10-(4-pyridylmethyl)-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Cc4ccncc4
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2Cc2ccncc2)cccc1O
InChI	1/C20H15NO3/c22-16-5-1-3-13-15(11-12-7-9-21-10-8-12)14-4-2-6-17(23)19(14)20(24)18(13)16/h1-10,15,22-23H,11H2
InChI_3D	1S/C20H15NO3/c22-16-5-1-3-13-15(11-12-7-9-21-10-8-12)14-4-2-6-17(23)19(14)20(24)18(13)16/h1-10,15,22-23H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,20,15,13,14,19,16,17,11,12,18,21,23,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s11s12;s13s14;s15s19;s9d10;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s23;s24;/rC:-2.3134,-1.4573,0;1.6708,-4.8228,0;-1.3228,-1.63,0;1.3306,-3.8717,0;-2.9627,-2.2252,0;1.0202,-5.5928,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6363,-3.3468,0;-.3104,-4.4684,0;-.988,-2.5781,0;.3403,-3.6985,0;;-2.6215,-3.1657,0;.0292,-5.4117,0;-1.2967,-4.2874,0;0,-2.75,0;0,-1.75,0;0,2.0104,0;-1.9431,-5.0504,0;-3.2674,-3.9291,0;-.6173,-6.1747,0;-2.484,-.9873,0;2.1628,-4.9118,0;-1,-1.2482,0;1.6527,-3.4894,0;-3.4549,-2.1372,0;1.1889,-6.0635,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4926,-2.6643,0;.5,-1.75,0;-.5,-1.75,0;-3.0983,-4.3996,0;-.4485,-6.6453,0;
Duplicates	CHEMBL108767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108767.sdf