CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193243 (2535721)

Formula C₂₉H₂₆O₇

MW 486.52

InChIKey ZQBREFOGIBWVSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 5.5251

PSA 116.45

MR 137.808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.85145

PM7_Total_Energy_ev -5980.13767

PM7_Electronic_Energy_ev -55481.0797

PM7_Dipole_Debye 2.45317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 459.91

PM7_COSMO_Volue_cubic_ang 553.84

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.881658145808659

OPENEYE_Name 4,6,9-trihydroxy-7-(2-hydroxy-4-methoxy-6-methyl-phenyl)-2-methoxy-12,12-dimethyl-tetracen-5-one

SMILES c1c2cc(cc(c2c(c3c1C(c4cc(cc(c4C3=O)O)OC)(C)C)O)c5c(cc(cc5O)OC)C)O

Canonical_SMILES COc1cc(C)c(c(c1)O)c1cc(O)cc2c1c(O)c1c(c2)C(C)(C)c2c(C1=O)c(O)cc(c2)OC

InChI 1/C29H26O7/c1-13-6-16(35-4)11-21(31)23(13)18-9-15(30)7-14-8-19-26(27(33)24(14)18)28(34)25-20(29(19,2)3)10-17(36-5)12-22(25)32/h6-12,30-33H,1-5H3

InChI_3D 1S/C29H26O7/c1-13-6-16(35-4)11-21(31)23(13)18-9-15(30)7-14-8-19-26(27(33)24(14)18)28(34)25-20(29(19,2)3)10-17(36-5)12-22(25)32/h6-12,30-33H,1-5H3

AuxInfo 1/0/N:25,26,27,29,28,5,2,1,3,4,7,6,16,8,17,19,18,10,14,15,20,21,11,9,13,12,22,23,24,31,32,33,34,30,36,35/E:(2,3)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s8;d3s9;s10;;;s1d12;d4s13;d5s11;d2s3;s4d6;s5d7;s7d11;s6d13;d9s12;s12s13;s14s15;s16;s24;s24;;;d23;s17;s20;s21;s22;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;s34;/rC:2.6012,1.5123,0;.8679,1.5134,0;;6.0865,1.5111,0;-.0052,-3.7476,0;6.9531,-.0086,0;1.7299,-3.7532,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;.8673,-2.2478,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;-.0048,-2.7475,0;0,1.0056,0;6.958,.9998,0;.8577,-4.2529,0;1.7391,-2.7481,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;4.3415,1.5149,0;-.8699,-2.246,0;3.2128,2.8522,0;4.9838,2.2813,0;8.69,.9896,0;1.7167,-5.757,0;4.3423,-1.5012,0;-.8675,1.5031,0;2.6068,-2.2509,0;6.0702,-1.5057,0;2.6029,-1.4989,0;7.827,1.4947,0;.853,-5.2529,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;6.0883,2.0111,0;-.439,-3.9962,0;7.3845,-.2613,0;2.1614,-4.0059,0;-.6192,-1.8134,0;-1.1207,-2.6785,0;-1.3025,-1.9952,0;3.5949,3.1747,0;2.8307,2.5298,0;2.8903,3.2343,0;4.6006,2.6025,0;5.367,1.9602,0;5.305,2.6645,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;1.4646,-6.1888,0;1.9687,-5.3252,0;2.1485,-6.0091,0;-1.2998,1.2518,0;3.039,-2.5023,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates CHEMBL5193243

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.sdf

Formula	C₂₉H₂₆O₇
MW	486.52
InChIKey	ZQBREFOGIBWVSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	5.5251
PSA	116.45
MR	137.808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.85145
PM7_Total_Energy_ev	-5980.13767
PM7_Electronic_Energy_ev	-55481.0797
PM7_Dipole_Debye	2.45317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	459.91
PM7_COSMO_Volue_cubic_ang	553.84
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.881658145808659
OPENEYE_Name	4,6,9-trihydroxy-7-(2-hydroxy-4-methoxy-6-methyl-phenyl)-2-methoxy-12,12-dimethyl-tetracen-5-one
SMILES	c1c2cc(cc(c2c(c3c1C(c4cc(cc(c4C3=O)O)OC)(C)C)O)c5c(cc(cc5O)OC)C)O
Canonical_SMILES	COc1cc(C)c(c(c1)O)c1cc(O)cc2c1c(O)c1c(c2)C(C)(C)c2c(C1=O)c(O)cc(c2)OC
InChI	1/C29H26O7/c1-13-6-16(35-4)11-21(31)23(13)18-9-15(30)7-14-8-19-26(27(33)24(14)18)28(34)25-20(29(19,2)3)10-17(36-5)12-22(25)32/h6-12,30-33H,1-5H3
InChI_3D	1S/C29H26O7/c1-13-6-16(35-4)11-21(31)23(13)18-9-15(30)7-14-8-19-26(27(33)24(14)18)28(34)25-20(29(19,2)3)10-17(36-5)12-22(25)32/h6-12,30-33H,1-5H3
AuxInfo	1/0/N:25,26,27,29,28,5,2,1,3,4,7,6,16,8,17,19,18,10,14,15,20,21,11,9,13,12,22,23,24,31,32,33,34,30,36,35/E:(2,3)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s8;d3s9;s10;;;s1d12;d4s13;d5s11;d2s3;s4d6;s5d7;s7d11;s6d13;d9s12;s12s13;s14s15;s16;s24;s24;;;d23;s17;s20;s21;s22;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;s34;/rC:2.6012,1.5123,0;.8679,1.5134,0;;6.0865,1.5111,0;-.0052,-3.7476,0;6.9531,-.0086,0;1.7299,-3.7532,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;.8673,-2.2478,0;3.4738,-.0002,0;5.2104,0,0;3.4735,1.0078,0;5.2154,1.0084,0;-.0048,-2.7475,0;0,1.0056,0;6.958,.9998,0;.8577,-4.2529,0;1.7391,-2.7481,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3422,-.5012,0;4.3415,1.5149,0;-.8699,-2.246,0;3.2128,2.8522,0;4.9838,2.2813,0;8.69,.9896,0;1.7167,-5.757,0;4.3423,-1.5012,0;-.8675,1.5031,0;2.6068,-2.2509,0;6.0702,-1.5057,0;2.6029,-1.4989,0;7.827,1.4947,0;.853,-5.2529,0;2.5999,2.0123,0;.8679,2.0134,0;-.4327,-.2506,0;6.0883,2.0111,0;-.439,-3.9962,0;7.3845,-.2613,0;2.1614,-4.0059,0;-.6192,-1.8134,0;-1.1207,-2.6785,0;-1.3025,-1.9952,0;3.5949,3.1747,0;2.8307,2.5298,0;2.8903,3.2343,0;4.6006,2.6025,0;5.367,1.9602,0;5.305,2.6645,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;1.4646,-6.1888,0;1.9687,-5.3252,0;2.1485,-6.0091,0;-1.2998,1.2518,0;3.039,-2.5023,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	CHEMBL5193243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193243.sdf