CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107703_t0 (8239)

Formula C₂₃H₁₈O₅

MW 374.39

InChIKey KTVVIQKGFNOEAM-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.5945

PSA 83.83

MR 104.167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.07936

PM7_Total_Energy_ev -4544.03503

PM7_Electronic_Energy_ev -36650.08359

PM7_Dipole_Debye 6.13023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 359.28

PM7_COSMO_Volue_cubic_ang 428.82

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.378184898745186

OPENEYE_Name 1,8-dihydroxy-10-[2-(4-methoxyphenyl)acetyl]-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2C(=O)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)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/h2-11,20,24-25H,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/h2-11,20,24-25H,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;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;;s13s14s20;;s15s20;d19;d20;s17;s18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;3.1328,3.8995,0;1.5001,4.4867,0;0,-1.0056,0;5.2158,-1.0053,0;3.473,4.8454,0;1.8403,5.4326,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.1481,3.725,0;2.8285,5.6167,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;1.4712,1.843,0;2.6012,.5067,0;4.151,6.7351,0;1.8097,2.784,0;2.6028,-2.5045,0;.4871,1.6656,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.1669,6.5577,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.4551,3.5172,0;1.0082,4.3973,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9653,4.9326,0;1.5164,5.8134,0;2.922,.8902,0;4.2397,6.243,0;4.0623,7.2272,0;4.6431,6.8238,0;1.3392,2.9532,0;2.2801,2.6148,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL107703_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.sdf

Formula	C₂₃H₁₈O₅
MW	374.39
InChIKey	KTVVIQKGFNOEAM-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.5945
PSA	83.83
MR	104.167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.07936
PM7_Total_Energy_ev	-4544.03503
PM7_Electronic_Energy_ev	-36650.08359
PM7_Dipole_Debye	6.13023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	359.28
PM7_COSMO_Volue_cubic_ang	428.82
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.378184898745186
OPENEYE_Name	1,8-dihydroxy-10-[2-(4-methoxyphenyl)acetyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2C(=O)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)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/h2-11,20,24-25H,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/h2-11,20,24-25H,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;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;;s13s14s20;;s15s20;d19;d20;s17;s18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;3.1328,3.8995,0;1.5001,4.4867,0;0,-1.0056,0;5.2158,-1.0053,0;3.473,4.8454,0;1.8403,5.4326,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.1481,3.725,0;2.8285,5.6167,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;1.4712,1.843,0;2.6012,.5067,0;4.151,6.7351,0;1.8097,2.784,0;2.6028,-2.5045,0;.4871,1.6656,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.1669,6.5577,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.4551,3.5172,0;1.0082,4.3973,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9653,4.9326,0;1.5164,5.8134,0;2.922,.8902,0;4.2397,6.243,0;4.0623,7.2272,0;4.6431,6.8238,0;1.3392,2.9532,0;2.2801,2.6148,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL107703_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107703_t0.sdf