CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186325 (2528170)

Formula C₃₄H₁₇Br₅O₉

MW 969.02

InChIKey JKZJSKDYFRMEQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 48

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 8.11

logP 8.9359

PSA 142.75

MR 193.859

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.87852

PM7_Total_Energy_ev -8171.95053

PM7_Electronic_Energy_ev -89251.27374

PM7_Dipole_Debye 3.78577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 563.09

PM7_COSMO_Volue_cubic_ang 794.18

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.5675

PM7_Electronigativity_ev 5.5675

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.9251685766746864

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

SMILES c1cc(ccc1C2=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)O

Canonical_SMILES Oc1ccc(cc1)C1=C(c2ccc(c(c2)Br)O)[C@]2(O[C@@]31OC(=O)C=C3c1cc(Br)c(c(c1)Br)O)OC(=O)C=C2c1cc(Br)c(c(c1)Br)O

InChI 1/C34H17Br5O9/c35-21-7-15(3-6-26(21)41)30-29(14-1-4-18(40)5-2-14)33(19(12-27(42)46-33)16-8-22(36)31(44)23(37)9-16)48-34(30)20(13-28(43)47-34)17-10-24(38)32(45)25(39)11-17/h1-13,40-41,44-45H

InChI_3D 1S/C34H17Br5O9/c35-21-7-15(3-6-26(21)41)30-29(14-1-4-18(40)5-2-14)33(19(12-27(42)46-33)16-8-22(36)31(44)23(37)9-16)48-34(30)20(13-28(43)47-34)17-10-24(38)32(45)25(39)11-17/h1-13,40-41,44-45H/t33-,34-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,25,26,12,13,14,15,16,29,30,20,21,22,23,24,17,31,32,27,28,18,19,33,34,44,45,46,47,48,40,41,35,36,42,43,37,38,39/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)(36,37)(38,39)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7;d8s9;d10s11;s4d5;s6;;;s7d17;s8d18;d9s18;s10d19;d11s19;;;s12;s13d27;s14d25;s15d26;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5042,-2.6968,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4566,-2.392,0;-1.9705,-1.0458,0;.9357,.3365,0;-.4696,-.6813,0;1.6827,-5.7586,0;2.2214,-4.1092,0;;-1.7601,-2.0288,0;.5302,-.5777,0;1.4734,-4.7807,0;0,2.0104,0;-3.6671,-1.409,0;-.6484,1.0444,0;3.3804,-5.4002,0;-2.9251,-.731,0;.3514,1.148,0;-1.064,.1292,0;2.6324,-6.0717,0;3.1787,-4.4155,0;2.118,-1.3867,0;-1,-4.8277,0;0,-1.75,0;-.809,-2.3378,0;1.118,-1.3867,0;-.191,-4.2399,0;2.4271,-2.3378,0;-1.809,-4.2399,0;.809,-2.3378,0;-.5,-3.2888,0;3.3781,-2.6468,0;-2.7601,-4.5489,0;1.618,-2.9256,0;-1.5,-3.2888,0;.5,-3.2888,0;0,3.0104,0;-4.6195,-1.1042,0;-1.6708,2.4647,0;4.3301,-5.7134,0;-3.1344,.2469,0;.7608,2.0604,0;-2.0587,.0261,0;2.8375,-7.0505,0;3.9228,-3.7474,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3995,-3.1858,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8272,-2.7276,0;-1.5984,-.7118,0;1.433,.388,0;-.6723,-1.1384,0;1.3106,-6.0926,0;2.1167,-3.6202,0;2.4119,-.9822,0;-1,-5.3277,0;-.433,3.2604,0;-4.9896,-1.4404,0;-2.1683,2.4146,0;4.7032,-5.3805,0;

Duplicates CHEMBL5186325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.sdf

Formula	C₃₄H₁₇Br₅O₉
MW	969.02
InChIKey	JKZJSKDYFRMEQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	48
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	8.11
logP	8.9359
PSA	142.75
MR	193.859
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.87852
PM7_Total_Energy_ev	-8171.95053
PM7_Electronic_Energy_ev	-89251.27374
PM7_Dipole_Debye	3.78577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	563.09
PM7_COSMO_Volue_cubic_ang	794.18
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.5675
PM7_Electronigativity_ev	5.5675
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.9251685766746864
OPENEYE_Name	(5~{R},7~{R})-12-(3-bromo-4-hydroxy-phenyl)-1,11-bis(3,5-dibromo-4-hydroxy-phenyl)-13-(4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.4^{7}.2^{5}]trideca-1,10,12-triene-3,9-dione
SMILES	c1cc(ccc1C2=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)O
Canonical_SMILES	Oc1ccc(cc1)C1=C(c2ccc(c(c2)Br)O)[C@]2(O[C@@]31OC(=O)C=C3c1cc(Br)c(c(c1)Br)O)OC(=O)C=C2c1cc(Br)c(c(c1)Br)O
InChI	1/C34H17Br5O9/c35-21-7-15(3-6-26(21)41)30-29(14-1-4-18(40)5-2-14)33(19(12-27(42)46-33)16-8-22(36)31(44)23(37)9-16)48-34(30)20(13-28(43)47-34)17-10-24(38)32(45)25(39)11-17/h1-13,40-41,44-45H
InChI_3D	1S/C34H17Br5O9/c35-21-7-15(3-6-26(21)41)30-29(14-1-4-18(40)5-2-14)33(19(12-27(42)46-33)16-8-22(36)31(44)23(37)9-16)48-34(30)20(13-28(43)47-34)17-10-24(38)32(45)25(39)11-17/h1-13,40-41,44-45H/t33-,34-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,25,26,12,13,14,15,16,29,30,20,21,22,23,24,17,31,32,27,28,18,19,33,34,44,45,46,47,48,40,41,35,36,42,43,37,38,39/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)(36,37)(38,39)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrBrBrBrBrHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7;d8s9;d10s11;s4d5;s6;;;s7d17;s8d18;d9s18;s10d19;d11s19;;;s12;s13d27;s14d25;s15d26;s25;s26;s27s29;s28s30;d31;d32;s31s33;s32s34;s33s34;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5042,-2.6968,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4566,-2.392,0;-1.9705,-1.0458,0;.9357,.3365,0;-.4696,-.6813,0;1.6827,-5.7586,0;2.2214,-4.1092,0;;-1.7601,-2.0288,0;.5302,-.5777,0;1.4734,-4.7807,0;0,2.0104,0;-3.6671,-1.409,0;-.6484,1.0444,0;3.3804,-5.4002,0;-2.9251,-.731,0;.3514,1.148,0;-1.064,.1292,0;2.6324,-6.0717,0;3.1787,-4.4155,0;2.118,-1.3867,0;-1,-4.8277,0;0,-1.75,0;-.809,-2.3378,0;1.118,-1.3867,0;-.191,-4.2399,0;2.4271,-2.3378,0;-1.809,-4.2399,0;.809,-2.3378,0;-.5,-3.2888,0;3.3781,-2.6468,0;-2.7601,-4.5489,0;1.618,-2.9256,0;-1.5,-3.2888,0;.5,-3.2888,0;0,3.0104,0;-4.6195,-1.1042,0;-1.6708,2.4647,0;4.3301,-5.7134,0;-3.1344,.2469,0;.7608,2.0604,0;-2.0587,.0261,0;2.8375,-7.0505,0;3.9228,-3.7474,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3995,-3.1858,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8272,-2.7276,0;-1.5984,-.7118,0;1.433,.388,0;-.6723,-1.1384,0;1.3106,-6.0926,0;2.1167,-3.6202,0;2.4119,-.9822,0;-1,-5.3277,0;-.433,3.2604,0;-4.9896,-1.4404,0;-2.1683,2.4146,0;4.7032,-5.3805,0;
Duplicates	CHEMBL5186325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186325.sdf