CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109634 (10359)

Formula C₂₂H₁₈O₅

MW 362.38

InChIKey GGWSTYDTYLYPEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.8181

PSA 97.99

MR 101.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.64848

PM7_Total_Energy_ev -4421.7088

PM7_Electronic_Energy_ev -34591.52209

PM7_Dipole_Debye 4.08017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 352.29

PM7_COSMO_Volue_cubic_ang 413.86

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.378000295857988

OPENEYE_Name 10-[2-(3,4-dihydroxyphenyl)ethyl]-1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(c(c4)O)O

Canonical_SMILES Oc1cc(CCC2c3cccc(c3C(=O)c3c2cccc3O)O)ccc1O

InChI 1/C22H18O5/c23-16-10-8-12(11-19(16)26)7-9-13-14-3-1-5-17(24)20(14)22(27)21-15(13)4-2-6-18(21)25/h1-6,8,10-11,13,23-26H,7,9H2

InChI_3D 1S/C22H18O5/c23-16-10-8-12(11-19(16)26)7-9-13-14-3-1-5-17(24)20(14)22(27)21-15(13)4-2-6-18(21)25/h1-6,8,10-11,13,23-26H,7,9H2

AuxInfo 1/0/N:1,2,3,4,6,7,21,5,22,8,9,14,20,12,13,17,15,16,18,10,11,19,26,24,25,27,23/E:(1,2)(3,4)(5,6)(14,15)(17,18)(20,21)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d10;s4d11;s5d9;d6s10;d7s11;s8;s9d17;s10s11;s12s13;s14;s20s21;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1839,3.7475,0;0,-1.0056,0;5.2158,-1.0053,0;4.8222,4.5173,0;5.5165,2.6362,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8127,4.3457,0;6.1648,3.4043,0;2.6038,-1.5045,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;6.4509,5.1156,0;7.1502,3.2336,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6913,3.8328,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6491,4.9864,0;5.6875,2.1663,0;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;1.3005,-2.7535,0;4.7739,-2.7573,0;6.2771,5.5844,0;7.4704,3.6175,0;

Duplicates CHEMBL109634

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.sdf

Formula	C₂₂H₁₈O₅
MW	362.38
InChIKey	GGWSTYDTYLYPEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.8181
PSA	97.99
MR	101.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.64848
PM7_Total_Energy_ev	-4421.7088
PM7_Electronic_Energy_ev	-34591.52209
PM7_Dipole_Debye	4.08017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	352.29
PM7_COSMO_Volue_cubic_ang	413.86
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.378000295857988
OPENEYE_Name	10-[2-(3,4-dihydroxyphenyl)ethyl]-1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2CCc4ccc(c(c4)O)O
Canonical_SMILES	Oc1cc(CCC2c3cccc(c3C(=O)c3c2cccc3O)O)ccc1O
InChI	1/C22H18O5/c23-16-10-8-12(11-19(16)26)7-9-13-14-3-1-5-17(24)20(14)22(27)21-15(13)4-2-6-18(21)25/h1-6,8,10-11,13,23-26H,7,9H2
InChI_3D	1S/C22H18O5/c23-16-10-8-12(11-19(16)26)7-9-13-14-3-1-5-17(24)20(14)22(27)21-15(13)4-2-6-18(21)25/h1-6,8,10-11,13,23-26H,7,9H2
AuxInfo	1/0/N:1,2,3,4,6,7,21,5,22,8,9,14,20,12,13,17,15,16,18,10,11,19,26,24,25,27,23/E:(1,2)(3,4)(5,6)(14,15)(17,18)(20,21)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s3d10;s4d11;s5d9;d6s10;d7s11;s8;s9d17;s10s11;s12s13;s14;s20s21;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;4.1839,3.7475,0;0,-1.0056,0;5.2158,-1.0053,0;4.8222,4.5173,0;5.5165,2.6362,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;4.526,2.8078,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8127,4.3457,0;6.1648,3.4043,0;2.6038,-1.5045,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;6.4509,5.1156,0;7.1502,3.2336,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;3.6913,3.8328,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.6491,4.9864,0;5.6875,2.1663,0;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;1.3005,-2.7535,0;4.7739,-2.7573,0;6.2771,5.5844,0;7.4704,3.6175,0;
Duplicates	CHEMBL109634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109634.sdf