CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191921 (2534268)

Formula C₃₄H₁₄Br₈O₉

MW 1205.71

InChIKey UBSBPUSOKOQRLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 51

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 10.5

logP 11.2234

PSA 142.75

MR 216.959

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.1023

PM7_Total_Energy_ev -8798.31551

PM7_Electronic_Energy_ev -99626.87106

PM7_Dipole_Debye 3.38447

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 617.04

PM7_COSMO_Volue_cubic_ang 879.92

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.721

PM7_Electronigativity_ev 5.721

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 4.127344388398487

OPENEYE_Name (5~{R},7~{R})-1,11,12,13-tetrakis(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 c1c(cc(c(c1Br)O)Br)C2=CC(=O)OC23C(=C(C4(O3)C(=CC(=O)O4)c5cc(c(c(c5)Br)O)Br)c6cc(c(c(c6)Br)O)Br)c7cc(c(c(c7)Br)O)Br

Canonical_SMILES O=C1C=C([C@]2(O1)O[C@@]1(C(=C2c2cc(Br)c(c(c2)Br)O)c2cc(Br)c(c(c2)Br)O)OC(=O)C=C1c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O

InChI 1/C34H14Br8O9/c35-17-1-11(2-18(36)29(17)45)15-9-25(43)49-33(15)27(13-5-21(39)31(47)22(40)6-13)28(14-7-23(41)32(48)24(42)8-14)34(51-33)16(10-26(44)50-34)12-3-19(37)30(46)20(38)4-12/h1-10,45-48H

InChI_3D 1S/C34H14Br8O9/c35-17-1-11(2-18(36)29(17)45)15-9-25(43)49-33(15)27(13-5-21(39)31(47)22(40)6-13)28(14-7-23(41)32(48)24(42)8-14)34(51-33)16(10-26(44)50-34)12-3-19(37)30(46)20(38)4-12/h1-10,45-48H/t33-,34-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,25,26,9,10,11,12,27,28,17,18,19,20,21,22,23,24,31,32,29,30,13,14,15,16,33,34,44,45,46,47,48,49,50,51,35,36,40,41,42,43,37,38,39/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)(49,50)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrBrBrBrHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;;;;;s1d13;d2s13;s3d14;d4s14;s5d15;d6s15;s7d16;d8s16;;;s9d25;s10d26;s11;s12d29;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s25;s26;s40;s41;s42;s43;/rC:;-.8675,1.5027,0;-6.1395,-.1147,0;-4.5545,-.8206,0;.1712,.053,0;.3526,1.7786,0;-1.0805,3.0326,0;-2.6656,3.7384,0;-.8675,.4975,0;-5.1453,-.0073,0;-.2382,.9654,0;-2.0747,2.9252,0;.8675,1.5027,0;-5.9581,-1.8404,0;1.7563,.7588,0;-1.2619,4.7582,0;.8675,.4975,0;0,2.0104,0;-6.5489,-1.0271,0;-4.9579,-1.7412,0;1.1654,-.0544,0;1.3529,1.6794,0;-.6711,3.945,0;-2.2622,4.6591,0;-1.8359,-.9984,0;-4.9371,2.4577,0;-1.7328,-.0038,0;-4.4358,1.5924,0;-1.9789,1.1458,0;-2.4801,2.0111,0;-2.8137,-1.2078,0;-4.269,3.2018,0;-2.6469,.4017,0;-3.458,1.8017,0;-3.2191,-2.1219,0;-4.4784,4.1797,0;-3.315,-.3425,0;-3.3549,2.7964,0;-3.5611,.8071,0;2.3856,2.3732,0;-6.3675,-2.7527,0;2.7505,.6513,0;-.8525,5.6706,0;1.7328,-.0038,0;0,3.0104,0;-7.5436,-1.1302,0;-4.3701,-2.5502,0;1.5708,-.9686,0;1.9407,2.4884,0;.3236,4.0481,0;-2.85,5.4681,0;0,-.5,0;-1.3012,1.7514,0;-6.4334,.2898,0;-4.0573,-.7668,0;-.1227,-.3515,0;.1479,2.2348,0;-.7866,2.6281,0;-3.1627,3.6847,0;-1.4638,-1.3325,0;-5.4344,2.5092,0;2.3871,2.8732,0;-6.0748,-3.1581,0;3.0456,1.055,0;-1.1452,6.0759,0;

Duplicates CHEMBL5191921

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.sdf

Formula	C₃₄H₁₄Br₈O₉
MW	1205.71
InChIKey	UBSBPUSOKOQRLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	51
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	10.5
logP	11.2234
PSA	142.75
MR	216.959
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.1023
PM7_Total_Energy_ev	-8798.31551
PM7_Electronic_Energy_ev	-99626.87106
PM7_Dipole_Debye	3.38447
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	617.04
PM7_COSMO_Volue_cubic_ang	879.92
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.721
PM7_Electronigativity_ev	5.721
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	4.127344388398487
OPENEYE_Name	(5~{R},7~{R})-1,11,12,13-tetrakis(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	c1c(cc(c(c1Br)O)Br)C2=CC(=O)OC23C(=C(C4(O3)C(=CC(=O)O4)c5cc(c(c(c5)Br)O)Br)c6cc(c(c(c6)Br)O)Br)c7cc(c(c(c7)Br)O)Br
Canonical_SMILES	O=C1C=C([C@]2(O1)O[C@@]1(C(=C2c2cc(Br)c(c(c2)Br)O)c2cc(Br)c(c(c2)Br)O)OC(=O)C=C1c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O
InChI	1/C34H14Br8O9/c35-17-1-11(2-18(36)29(17)45)15-9-25(43)49-33(15)27(13-5-21(39)31(47)22(40)6-13)28(14-7-23(41)32(48)24(42)8-14)34(51-33)16(10-26(44)50-34)12-3-19(37)30(46)20(38)4-12/h1-10,45-48H
InChI_3D	1S/C34H14Br8O9/c35-17-1-11(2-18(36)29(17)45)15-9-25(43)49-33(15)27(13-5-21(39)31(47)22(40)6-13)28(14-7-23(41)32(48)24(42)8-14)34(51-33)16(10-26(44)50-34)12-3-19(37)30(46)20(38)4-12/h1-10,45-48H/t33-,34-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,25,26,9,10,11,12,27,28,17,18,19,20,21,22,23,24,31,32,29,30,13,14,15,16,33,34,44,45,46,47,48,49,50,51,35,36,40,41,42,43,37,38,39/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)(49,50)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrBrBrBrHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3s4;d5s6;d7s8;;;;;s1d13;d2s13;s3d14;d4s14;s5d15;d6s15;s7d16;d8s16;;;s9d25;s10d26;s11;s12d29;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s25;s26;s40;s41;s42;s43;/rC:;-.8675,1.5027,0;-6.1395,-.1147,0;-4.5545,-.8206,0;.1712,.053,0;.3526,1.7786,0;-1.0805,3.0326,0;-2.6656,3.7384,0;-.8675,.4975,0;-5.1453,-.0073,0;-.2382,.9654,0;-2.0747,2.9252,0;.8675,1.5027,0;-5.9581,-1.8404,0;1.7563,.7588,0;-1.2619,4.7582,0;.8675,.4975,0;0,2.0104,0;-6.5489,-1.0271,0;-4.9579,-1.7412,0;1.1654,-.0544,0;1.3529,1.6794,0;-.6711,3.945,0;-2.2622,4.6591,0;-1.8359,-.9984,0;-4.9371,2.4577,0;-1.7328,-.0038,0;-4.4358,1.5924,0;-1.9789,1.1458,0;-2.4801,2.0111,0;-2.8137,-1.2078,0;-4.269,3.2018,0;-2.6469,.4017,0;-3.458,1.8017,0;-3.2191,-2.1219,0;-4.4784,4.1797,0;-3.315,-.3425,0;-3.3549,2.7964,0;-3.5611,.8071,0;2.3856,2.3732,0;-6.3675,-2.7527,0;2.7505,.6513,0;-.8525,5.6706,0;1.7328,-.0038,0;0,3.0104,0;-7.5436,-1.1302,0;-4.3701,-2.5502,0;1.5708,-.9686,0;1.9407,2.4884,0;.3236,4.0481,0;-2.85,5.4681,0;0,-.5,0;-1.3012,1.7514,0;-6.4334,.2898,0;-4.0573,-.7668,0;-.1227,-.3515,0;.1479,2.2348,0;-.7866,2.6281,0;-3.1627,3.6847,0;-1.4638,-1.3325,0;-5.4344,2.5092,0;2.3871,2.8732,0;-6.0748,-3.1581,0;3.0456,1.055,0;-1.1452,6.0759,0;
Duplicates	CHEMBL5191921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191921.sdf