CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107703_t1 (8240)

Formula C₂₃H₁₈O₅

MW 374.39

InChIKey UHXNJHCRUCLSOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.5438

PSA 86.99

MR 108.697

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.30854

PM7_Total_Energy_ev -4543.374

PM7_Electronic_Energy_ev -36292.8442

PM7_Dipole_Debye 4.36901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 427.41

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 6.546

PM7_Global_Hardness_ev 3.273

PM7_Global_Softness_ev 0.30553009471432935

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.81825

PM7_Electrophilicity_ev 3.507984112435075

OPENEYE_Name 2-(4-methoxyphenyl)-1-(4,5,10-trihydroxy-9-anthryl)ethanone

SMILES c1cc2c(c(c1)O)c(c3c(c2C(=O)Cc4ccc(cc4)OC)cccc3O)O

Canonical_SMILES COc1ccc(cc1)CC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O

InChI 1/C23H18O5/c1-28-14-10-8-13(9-11-14)12-19(26)20-15-4-2-6-17(24)21(15)23(27)22-16(20)5-3-7-18(22)25/h2-11,24-25,27H,12H2,1H3

InChI_3D 1S/C23H18O5/c1-28-14-10-8-13(9-11-14)12-19(26)20-15-4-2-6-17(24)21(15)23(27)22-16(20)5-3-7-18(22)25/h2-11,24-25,27H,12H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,7,8,5,6,9,10,23,15,16,13,14,17,18,20,21,11,12,19,26,27,25,24,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4s12;s5d6;s9d10;d7s11;d8s12;s11d12;;s13d14s20;;s15s20;s19;d20;s17;s18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s26;s27;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;5.1983,-2.7488,0;4.3294,-4.2506,0;0,1.0056,0;5.2154,1.0084,0;6.0684,-3.2523,0;5.1994,-4.754,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;4.3332,-3.2505,0;6.0733,-4.2574,0;.8679,1.5134,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6021,-2.2489,0;2.6038,-.4989,0;7.8054,-4.259,0;3.4677,-2.7497,0;2.5985,2.5123,0;1.7356,-2.7481,0;.8679,2.5134,0;4.3398,2.5149,0;6.9389,-4.7582,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;5.1981,-2.2488,0;3.8958,-4.4995,0;-.4337,1.2543,0;5.6486,1.2581,0;6.5009,-3.0014,0;5.1975,-5.254,0;7.5558,-3.8258,0;8.055,-4.6923,0;8.2386,-4.0095,0;3.2173,-3.1825,0;3.7181,-2.3169,0;2.1648,2.7611,0;.4349,2.7634,0;3.9063,2.7641,0;

Duplicates CHEMBL107703_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.sdf

Formula	C₂₃H₁₈O₅
MW	374.39
InChIKey	UHXNJHCRUCLSOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.5438
PSA	86.99
MR	108.697
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.30854
PM7_Total_Energy_ev	-4543.374
PM7_Electronic_Energy_ev	-36292.8442
PM7_Dipole_Debye	4.36901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	427.41
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	6.546
PM7_Global_Hardness_ev	3.273
PM7_Global_Softness_ev	0.30553009471432935
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.81825
PM7_Electrophilicity_ev	3.507984112435075
OPENEYE_Name	2-(4-methoxyphenyl)-1-(4,5,10-trihydroxy-9-anthryl)ethanone
SMILES	c1cc2c(c(c1)O)c(c3c(c2C(=O)Cc4ccc(cc4)OC)cccc3O)O
Canonical_SMILES	COc1ccc(cc1)CC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O
InChI	1/C23H18O5/c1-28-14-10-8-13(9-11-14)12-19(26)20-15-4-2-6-17(24)21(15)23(27)22-16(20)5-3-7-18(22)25/h2-11,24-25,27H,12H2,1H3
InChI_3D	1S/C23H18O5/c1-28-14-10-8-13(9-11-14)12-19(26)20-15-4-2-6-17(24)21(15)23(27)22-16(20)5-3-7-18(22)25/h2-11,24-25,27H,12H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,7,8,5,6,9,10,23,15,16,13,14,17,18,20,21,11,12,19,26,27,25,24,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4s12;s5d6;s9d10;d7s11;d8s12;s11d12;;s13d14s20;;s15s20;s19;d20;s17;s18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s26;s27;/rC:;5.2158,.0003,0;.8679,-.4978,0;4.3422,-.5013,0;5.1983,-2.7488,0;4.3294,-4.2506,0;0,1.0056,0;5.2154,1.0084,0;6.0684,-3.2523,0;5.1994,-4.754,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;4.3332,-3.2505,0;6.0733,-4.2574,0;.8679,1.5134,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6021,-2.2489,0;2.6038,-.4989,0;7.8054,-4.259,0;3.4677,-2.7497,0;2.5985,2.5123,0;1.7356,-2.7481,0;.8679,2.5134,0;4.3398,2.5149,0;6.9389,-4.7582,0;-.4327,-.2506,0;5.6486,-.2501,0;.8677,-.9978,0;4.3417,-1.0013,0;5.1981,-2.2488,0;3.8958,-4.4995,0;-.4337,1.2543,0;5.6486,1.2581,0;6.5009,-3.0014,0;5.1975,-5.254,0;7.5558,-3.8258,0;8.055,-4.6923,0;8.2386,-4.0095,0;3.2173,-3.1825,0;3.7181,-2.3169,0;2.1648,2.7611,0;.4349,2.7634,0;3.9063,2.7641,0;
Duplicates	CHEMBL107703_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t1.sdf