CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192113 (2534479)

Formula C₃₄H₁₆Br₆O₉

MW 1047.92

InChIKey GWTCUZJULQDLKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.9

logP 9.6984

PSA 142.75

MR 201.559

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.79694

PM7_Total_Energy_ev -8380.7696

PM7_Electronic_Energy_ev -92751.31102

PM7_Dipole_Debye 2.7776

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 576.28

PM7_COSMO_Volue_cubic_ang 823.61

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.6105

PM7_Electronigativity_ev 5.6105

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.9941264116228905

OPENEYE_Name (5~{R},7~{R})-12,13-bis(3-bromo-4-hydroxy-phenyl)-1,11-bis(3,5-dibromo-4-hydroxy-phenyl)-4,6,8-trioxadispiro[4.1.4^{7}.2^{5}]trideca-1,10,12-triene-3,9-dione

SMILES c1cc(c(cc1C2=C(C3(C(=CC(=O)O3)c4cc(c(c(c4)Br)O)Br)OC25C(=CC(=O)O5)c6cc(c(c(c6)Br)O)Br)c7ccc(c(c7)Br)O)Br)O

Canonical_SMILES O=C1C=C([C@]2(O1)O[C@@]1(C(=C2c2ccc(c(c2)Br)O)c2ccc(c(c2)Br)O)OC(=O)C=C1c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O

InChI 1/C34H16Br6O9/c35-19-5-13(1-3-25(19)41)29-30(14-2-4-26(42)20(36)6-14)34(18(12-28(44)48-34)16-9-23(39)32(46)24(40)10-16)49-33(29)17(11-27(43)47-33)15-7-21(37)31(45)22(38)8-15/h1-12,41-42,45-46H

InChI_3D 1S/C34H16Br6O9/c35-19-5-13(1-3-25(19)41)29-30(14-2-4-26(42)20(36)6-14)34(18(12-28(44)48-34)16-9-23(39)32(46)24(40)10-16)49-33(29)17(11-27(43)47-33)15-7-21(37)31(45)22(38)8-15/h1-12,41-42,45-46H/t33-,34-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,25,26,11,12,13,14,29,30,19,20,21,22,23,24,15,16,31,32,27,28,17,18,33,34,44,45,46,47,48,49,40,41,35,36,42,43,37,38,39/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1d5;s2d6;d7s8;d9s10;s3;s4;;;s5d15;s6d16;s7d17;d8s17;s9d18;d10s18;;;s11;s12d27;s13d25;s14d26;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s40;s41;s42;s43;/rC:;1.9458,-3.0212,0;-.8675,.4975,0;1.2046,-3.6925,0;.8675,1.5027,0;.7847,-1.7318,0;1.0454,1.4758,0;1.2217,-.2504,0;6.6938,-.933,0;5.5366,.3599,0;.8675,.4975,0;1.7407,-2.0424,0;1.6332,.6667,0;5.7428,-.6239,0;-.8675,1.5027,0;.2486,-3.3819,0;-.3613,.4599,0;7.2347,.7157,0;0,2.0104,0;.0338,-2.4,0;.0502,1.377,0;.2223,-.3584,0;7.4409,-.2681,0;6.2816,1.0347,0;3.1291,1.6351,0;4.5436,-2.7877,0;2.3818,-.3797,0;2.4849,-1.3744,0;2.6279,.7698,0;4.4406,-1.793,0;4.107,1.4258,0;3.6295,-3.1931,0;3.2959,.0257,0;3.4627,-1.5837,0;4.8511,2.0938,0;3.4202,-4.171,0;4.21,.4311,0;2.9615,-2.449,0;3.964,-.7184,0;-1.735,2.0001,0;-.4926,-4.0532,0;-2.1027,.2872,0;7.9818,1.3805,0;0,3.0104,0;-.9172,-2.0909,0;-.534,2.1886,0;-.187,-1.2708,0;8.3906,-.5813,0;6.0765,2.0135,0;0,-.5,0;2.4214,-3.1757,0;-1.3001,.2469,0;1.3093,-4.1814,0;1.3012,1.7514,0;.6822,-1.2424,0;1.2501,1.932,0;1.5156,-.6549,0;6.7964,-1.4223,0;5.0611,.5144,0;2.9264,2.0922,0;4.9763,-3.0383,0;-2.1673,1.7489,0;-.3872,-4.542,0;-2.3088,-.1684,0;7.8807,1.8701,0;

Duplicates CHEMBL5192113

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.sdf

Formula	C₃₄H₁₆Br₆O₉
MW	1047.92
InChIKey	GWTCUZJULQDLKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.9
logP	9.6984
PSA	142.75
MR	201.559
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.79694
PM7_Total_Energy_ev	-8380.7696
PM7_Electronic_Energy_ev	-92751.31102
PM7_Dipole_Debye	2.7776
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	576.28
PM7_COSMO_Volue_cubic_ang	823.61
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.6105
PM7_Electronigativity_ev	5.6105
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.9941264116228905
OPENEYE_Name	(5~{R},7~{R})-12,13-bis(3-bromo-4-hydroxy-phenyl)-1,11-bis(3,5-dibromo-4-hydroxy-phenyl)-4,6,8-trioxadispiro[4.1.4^{7}.2^{5}]trideca-1,10,12-triene-3,9-dione
SMILES	c1cc(c(cc1C2=C(C3(C(=CC(=O)O3)c4cc(c(c(c4)Br)O)Br)OC25C(=CC(=O)O5)c6cc(c(c(c6)Br)O)Br)c7ccc(c(c7)Br)O)Br)O
Canonical_SMILES	O=C1C=C([C@]2(O1)O[C@@]1(C(=C2c2ccc(c(c2)Br)O)c2ccc(c(c2)Br)O)OC(=O)C=C1c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O
InChI	1/C34H16Br6O9/c35-19-5-13(1-3-25(19)41)29-30(14-2-4-26(42)20(36)6-14)34(18(12-28(44)48-34)16-9-23(39)32(46)24(40)10-16)49-33(29)17(11-27(43)47-33)15-7-21(37)31(45)22(38)8-15/h1-12,41-42,45-46H
InChI_3D	1S/C34H16Br6O9/c35-19-5-13(1-3-25(19)41)29-30(14-2-4-26(42)20(36)6-14)34(18(12-28(44)48-34)16-9-23(39)32(46)24(40)10-16)49-33(29)17(11-27(43)47-33)15-7-21(37)31(45)22(38)8-15/h1-12,41-42,45-46H/t33-,34-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,25,26,11,12,13,14,29,30,19,20,21,22,23,24,15,16,31,32,27,28,17,18,33,34,44,45,46,47,48,49,40,41,35,36,42,43,37,38,39/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1d5;s2d6;d7s8;d9s10;s3;s4;;;s5d15;s6d16;s7d17;d8s17;s9d18;d10s18;;;s11;s12d27;s13d25;s14d26;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s40;s41;s42;s43;/rC:;1.9458,-3.0212,0;-.8675,.4975,0;1.2046,-3.6925,0;.8675,1.5027,0;.7847,-1.7318,0;1.0454,1.4758,0;1.2217,-.2504,0;6.6938,-.933,0;5.5366,.3599,0;.8675,.4975,0;1.7407,-2.0424,0;1.6332,.6667,0;5.7428,-.6239,0;-.8675,1.5027,0;.2486,-3.3819,0;-.3613,.4599,0;7.2347,.7157,0;0,2.0104,0;.0338,-2.4,0;.0502,1.377,0;.2223,-.3584,0;7.4409,-.2681,0;6.2816,1.0347,0;3.1291,1.6351,0;4.5436,-2.7877,0;2.3818,-.3797,0;2.4849,-1.3744,0;2.6279,.7698,0;4.4406,-1.793,0;4.107,1.4258,0;3.6295,-3.1931,0;3.2959,.0257,0;3.4627,-1.5837,0;4.8511,2.0938,0;3.4202,-4.171,0;4.21,.4311,0;2.9615,-2.449,0;3.964,-.7184,0;-1.735,2.0001,0;-.4926,-4.0532,0;-2.1027,.2872,0;7.9818,1.3805,0;0,3.0104,0;-.9172,-2.0909,0;-.534,2.1886,0;-.187,-1.2708,0;8.3906,-.5813,0;6.0765,2.0135,0;0,-.5,0;2.4214,-3.1757,0;-1.3001,.2469,0;1.3093,-4.1814,0;1.3012,1.7514,0;.6822,-1.2424,0;1.2501,1.932,0;1.5156,-.6549,0;6.7964,-1.4223,0;5.0611,.5144,0;2.9264,2.0922,0;4.9763,-3.0383,0;-2.1673,1.7489,0;-.3872,-4.542,0;-2.3088,-.1684,0;7.8807,1.8701,0;
Duplicates	CHEMBL5192113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192113.sdf