CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193868 (2536423)

Formula C₂₉H₂₅BrO₇

MW 565.42

InChIKey ISSIFKVAYWIMJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

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 1

XLogP3 0

XLogP 4.67

logP 6.2876

PSA 116.45

MR 145.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.29043

PM7_Total_Energy_ev -6188.71543

PM7_Electronic_Energy_ev -58109.44947

PM7_Dipole_Debye 4.95434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 478.93

PM7_COSMO_Volue_cubic_ang 584.1

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.2077298067892124

OPENEYE_Name 3-bromo-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(c(c(c4C3=O)O)Br)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)c(c(c2)OC)Br

InChI 1/C29H25BrO7/c1-12-6-15(36-4)10-19(32)21(12)16-9-14(31)7-13-8-17-23(26(33)22(13)16)27(34)24-18(29(17,2)3)11-20(37-5)25(30)28(24)35/h6-11,31-33,35H,1-5H3

InChI_3D 1S/C29H25BrO7/c1-12-6-15(36-4)10-19(32)21(12)16-9-14(31)7-13-8-17-23(26(33)22(13)16)27(34)24-18(29(17,2)3)11-20(37-5)25(30)28(24)35/h6-11,31-33,35H,1-5H3

AuxInfo 1/0/N:25,26,27,29,28,5,2,1,3,6,4,15,7,16,18,9,13,14,19,17,10,8,11,12,22,20,23,21,24,37,31,32,33,30,34,36,35/E:(2,3)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s7;d3s8;s9;;;s1d11;d4s12;d5s10;d2s3;s4;s5d6;s6d10;d8s11;d12;d17s21;s11s12;s13s14;s15;s24;s24;;;d23;s16;s19;s20;s21;s17s28;s18s29;s22;s1;s2;s3;s4;s5;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;s34;/rC:2.6012,.5067,0;.8679,.5078,0;0,-1.0056,0;6.0865,.5055,0;-.0052,-4.7532,0;1.7299,-4.7588,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;.8673,-3.2534,0;3.4738,-1.0058,0;5.2104,-1.0056,0;3.4735,.0022,0;5.2154,.0028,0;-.0048,-3.7531,0;;6.958,-.0058,0;.8577,-5.2585,0;1.7391,-3.7537,0;2.6038,-1.5045,0;6.0765,-1.5113,0;6.9531,-1.0142,0;4.3422,-1.5068,0;4.3415,.5093,0;-.8699,-3.2516,0;3.2128,1.8466,0;4.9838,1.2757,0;8.69,-.016,0;1.7167,-6.7626,0;4.3423,-2.5068,0;-.8675,.4975,0;2.6068,-3.2565,0;2.6029,-2.5045,0;6.0702,-2.5113,0;7.827,.4891,0;.853,-6.2585,0;7.816,-1.5196,0;2.5999,1.0067,0;.8679,1.0078,0;-.4327,-1.2562,0;6.0883,1.0055,0;-.439,-5.0018,0;2.1614,-5.0115,0;-1.1207,-3.6841,0;-1.3025,-3.0008,0;-.6192,-2.819,0;2.8307,1.5242,0;3.5949,2.1691,0;2.8903,2.2287,0;4.6006,1.5969,0;5.367,.9546,0;5.305,1.6589,0;8.4375,-.4476,0;8.9426,.4155,0;9.1215,-.2686,0;1.4646,-7.1944,0;1.9687,-6.3308,0;2.1485,-7.0147,0;-1.2998,.2462,0;3.039,-3.5079,0;3.0357,-2.7549,0;6.5016,-2.764,0;

Duplicates CHEMBL5193868

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.sdf

Formula	C₂₉H₂₅BrO₇
MW	565.42
InChIKey	ISSIFKVAYWIMJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
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	1
XLogP3	0
XLogP	4.67
logP	6.2876
PSA	116.45
MR	145.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.29043
PM7_Total_Energy_ev	-6188.71543
PM7_Electronic_Energy_ev	-58109.44947
PM7_Dipole_Debye	4.95434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	478.93
PM7_COSMO_Volue_cubic_ang	584.1
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.2077298067892124
OPENEYE_Name	3-bromo-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(c(c(c4C3=O)O)Br)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)c(c(c2)OC)Br
InChI	1/C29H25BrO7/c1-12-6-15(36-4)10-19(32)21(12)16-9-14(31)7-13-8-17-23(26(33)22(13)16)27(34)24-18(29(17,2)3)11-20(37-5)25(30)28(24)35/h6-11,31-33,35H,1-5H3
InChI_3D	1S/C29H25BrO7/c1-12-6-15(36-4)10-19(32)21(12)16-9-14(31)7-13-8-17-23(26(33)22(13)16)27(34)24-18(29(17,2)3)11-20(37-5)25(30)28(24)35/h6-11,31-33,35H,1-5H3
AuxInfo	1/0/N:25,26,27,29,28,5,2,1,3,6,4,15,7,16,18,9,13,14,19,17,10,8,11,12,22,20,23,21,24,37,31,32,33,30,34,36,35/E:(2,3)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s7;d3s8;s9;;;s1d11;d4s12;d5s10;d2s3;s4;s5d6;s6d10;d8s11;d12;d17s21;s11s12;s13s14;s15;s24;s24;;;d23;s16;s19;s20;s21;s17s28;s18s29;s22;s1;s2;s3;s4;s5;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;s34;/rC:2.6012,.5067,0;.8679,.5078,0;0,-1.0056,0;6.0865,.5055,0;-.0052,-4.7532,0;1.7299,-4.7588,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;.8673,-3.2534,0;3.4738,-1.0058,0;5.2104,-1.0056,0;3.4735,.0022,0;5.2154,.0028,0;-.0048,-3.7531,0;;6.958,-.0058,0;.8577,-5.2585,0;1.7391,-3.7537,0;2.6038,-1.5045,0;6.0765,-1.5113,0;6.9531,-1.0142,0;4.3422,-1.5068,0;4.3415,.5093,0;-.8699,-3.2516,0;3.2128,1.8466,0;4.9838,1.2757,0;8.69,-.016,0;1.7167,-6.7626,0;4.3423,-2.5068,0;-.8675,.4975,0;2.6068,-3.2565,0;2.6029,-2.5045,0;6.0702,-2.5113,0;7.827,.4891,0;.853,-6.2585,0;7.816,-1.5196,0;2.5999,1.0067,0;.8679,1.0078,0;-.4327,-1.2562,0;6.0883,1.0055,0;-.439,-5.0018,0;2.1614,-5.0115,0;-1.1207,-3.6841,0;-1.3025,-3.0008,0;-.6192,-2.819,0;2.8307,1.5242,0;3.5949,2.1691,0;2.8903,2.2287,0;4.6006,1.5969,0;5.367,.9546,0;5.305,1.6589,0;8.4375,-.4476,0;8.9426,.4155,0;9.1215,-.2686,0;1.4646,-7.1944,0;1.9687,-6.3308,0;2.1485,-7.0147,0;-1.2998,.2462,0;3.039,-3.5079,0;3.0357,-2.7549,0;6.5016,-2.764,0;
Duplicates	CHEMBL5193868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193868.sdf