CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187069 (2528953)

Formula C₃₀H₂₈O₇

MW 500.55

InChIKey GCSFPFMOUBMRIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 5.8281

PSA 105.45

MR 142.277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.21675

PM7_Total_Energy_ev -6129.61584

PM7_Electronic_Energy_ev -58149.29129

PM7_Dipole_Debye 1.64827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 479.05

PM7_COSMO_Volue_cubic_ang 576.3

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 2.7600747601279316

OPENEYE_Name 4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methyl-phenyl)-2,9-dimethoxy-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)OC

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

InChI 1/C30H28O7/c1-14-7-16(35-4)12-22(31)24(14)19-10-17(36-5)8-15-9-20-27(28(33)25(15)19)29(34)26-21(30(20,2)3)11-18(37-6)13-23(26)32/h7-13,31-33H,1-6H3

InChI_3D 1S/C30H28O7/c1-14-7-16(35-4)12-22(31)24(14)19-10-17(36-5)8-15-9-20-27(28(33)25(15)19)29(34)26-21(30(20,2)3)11-18(37-6)13-23(26)32/h7-13,31-33H,1-6H3

AuxInfo 1/0/N:25,26,27,30,28,29,5,2,1,3,4,7,6,16,8,19,17,18,10,14,15,20,21,11,9,13,12,22,23,24,32,33,34,31,37,35,36/E:(2,3)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s8;d3s9;s10;;;s1d12;d4s13;d5s11;d2s3;s4d6;s5d7;s7d11;s6d13;d9s12;s12s13;s14s15;s16;s24;s24;;;;d23;s20;s21;s22;s17s28;s18s29;s19s30;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;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;-1.732,1.0006,0;8.69,.9896,0;1.7167,-5.757,0;4.3423,-1.5012,0;2.6068,-2.2509,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8675,1.5031,0;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;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;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;3.039,-2.5023,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates CHEMBL5187069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.sdf

Formula	C₃₀H₂₈O₇
MW	500.55
InChIKey	GCSFPFMOUBMRIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	5.8281
PSA	105.45
MR	142.277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.21675
PM7_Total_Energy_ev	-6129.61584
PM7_Electronic_Energy_ev	-58149.29129
PM7_Dipole_Debye	1.64827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	479.05
PM7_COSMO_Volue_cubic_ang	576.3
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	2.7600747601279316
OPENEYE_Name	4,6-dihydroxy-7-(2-hydroxy-4-methoxy-6-methyl-phenyl)-2,9-dimethoxy-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)OC
Canonical_SMILES	COc1cc(C)c(c(c1)O)c1cc(OC)cc2c1c(O)c1c(c2)C(C)(C)c2c(C1=O)c(O)cc(c2)OC
InChI	1/C30H28O7/c1-14-7-16(35-4)12-22(31)24(14)19-10-17(36-5)8-15-9-20-27(28(33)25(15)19)29(34)26-21(30(20,2)3)11-18(37-6)13-23(26)32/h7-13,31-33H,1-6H3
InChI_3D	1S/C30H28O7/c1-14-7-16(35-4)12-22(31)24(14)19-10-17(36-5)8-15-9-20-27(28(33)25(15)19)29(34)26-21(30(20,2)3)11-18(37-6)13-23(26)32/h7-13,31-33H,1-6H3
AuxInfo	1/0/N:25,26,27,30,28,29,5,2,1,3,4,7,6,16,8,19,17,18,10,14,15,20,21,11,9,13,12,22,23,24,32,33,34,31,37,35,36/E:(2,3)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s8;d3s9;s10;;;s1d12;d4s13;d5s11;d2s3;s4d6;s5d7;s7d11;s6d13;d9s12;s12s13;s14s15;s16;s24;s24;;;;d23;s20;s21;s22;s17s28;s18s29;s19s30;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;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;-1.732,1.0006,0;8.69,.9896,0;1.7167,-5.757,0;4.3423,-1.5012,0;2.6068,-2.2509,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8675,1.5031,0;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;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;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;3.039,-2.5023,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	CHEMBL5187069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187069.sdf