CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198884 (2541832)

Formula C₃₄H₂₁BrO₉

MW 653.44

InChIKey OKUCTMIWRAYOTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 44

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 1

XLogP3 0

XLogP 4.91

logP 5.8859

PSA 142.75

MR 163.059

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.41721

PM7_Total_Energy_ev -7336.76294

PM7_Electronic_Energy_ev -76551.80043

PM7_Dipole_Debye 4.97889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 496.71

PM7_COSMO_Volue_cubic_ang 675.58

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.6222817846883975

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

SMILES c1cc(ccc1C2=CC(=O)OC23C(=C(C4(O3)C(=CC(=O)O4)c5ccc(c(c5)Br)O)c6ccc(cc6)O)c7ccc(cc7)O)O

Canonical_SMILES Oc1ccc(cc1)C1=C(c2ccc(cc2)O)[C@]2(O[C@@]31OC(=O)C=C3c1ccc(cc1)O)OC(=O)C=C2c1ccc(c(c1)Br)O

InChI 1/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H

InChI_3D 1S/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H/t33-,34-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,20,21,22,27,30,24,23,31,32,28,29,33,34,44,40,41,42,43,35,36,37,38,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;s2;d3;s4;d5;s6;d7;;s1d2;s3d4;s5d6;s7d15;s8d9;s10d11;s12d13;s14;s15d23;;;s16d25;s17;s18d28;s19d26;s25;s26;s27s28;s29s30;d31;d32;s31s33;s32s34;s33s34;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.4988,1.6914,0;.9048,.6716,0;-4.1409,.6716,0;-2.7373,1.6914,0;-.7127,-3.8515,0;-.8675,1.5027,0;.8675,1.5027,0;.092,2.5047,0;1.4957,1.4849,0;-4.7317,1.4849,0;-3.3281,2.5047,0;-.1214,-4.658,0;-2.115,-4.8735,0;;-.0894,.7791,0;-3.1467,.7791,0;-1.7074,-3.9546,0;0,2.0104,0;1.0923,2.4055,0;-4.3283,2.4055,0;-.5289,-5.5769,0;-1.5278,-5.6893,0;.809,-1.5878,0;-3.7361,-2.5388,0;0,-1,0;-1.118,-.6367,0;-2.118,-.6367,0;-2.7361,-2.5388,0;.5,-2.5388,0;-4.0451,-1.5878,0;-.809,-1.5878,0;-2.4271,-1.5878,0;1.0878,-3.3479,0;-4.9961,-1.2788,0;-.5,-2.5388,0;-3.2361,-1,0;-1.618,-2.1756,0;0,3.7604,0;1.6801,3.2145,0;-4.9161,3.2145,0;.0624,-6.3833,0;-1.9332,-6.6034,0;-1.3001,.2469,0;1.3001,.2469,0;-.9961,1.743,0;1.1075,.2146,0;-4.3436,.2146,0;-2.2399,1.743,0;-.51,-3.3945,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1127,2.9608,0;1.9928,1.4311,0;-5.2288,1.4311,0;-3.1234,2.9608,0;.3757,-4.6043,0;-2.6123,-4.925,0;1.2845,-1.4333,0;-4.03,-2.9434,0;-.433,4.0104,0;1.4767,3.6713,0;-5.4134,3.1623,0;.5594,-6.3289,0;

Duplicates CHEMBL5198884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.sdf

Formula	C₃₄H₂₁BrO₉
MW	653.44
InChIKey	OKUCTMIWRAYOTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	44
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	1
XLogP3	0
XLogP	4.91
logP	5.8859
PSA	142.75
MR	163.059
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.41721
PM7_Total_Energy_ev	-7336.76294
PM7_Electronic_Energy_ev	-76551.80043
PM7_Dipole_Debye	4.97889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	496.71
PM7_COSMO_Volue_cubic_ang	675.58
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.6222817846883975
OPENEYE_Name	(5~{R},7~{R})-11-(3-bromo-4-hydroxy-phenyl)-1,12,13-tris(4-hydroxyphenyl)-4,6,8-trioxadispiro[4.1.4^{7}.2^{5}]trideca-1,10,12-triene-3,9-dione
SMILES	c1cc(ccc1C2=CC(=O)OC23C(=C(C4(O3)C(=CC(=O)O4)c5ccc(c(c5)Br)O)c6ccc(cc6)O)c7ccc(cc7)O)O
Canonical_SMILES	Oc1ccc(cc1)C1=C(c2ccc(cc2)O)[C@]2(O[C@@]31OC(=O)C=C3c1ccc(cc1)O)OC(=O)C=C2c1ccc(c(c1)Br)O
InChI	1/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H
InChI_3D	1S/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H/t33-,34-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,20,21,22,27,30,24,23,31,32,28,29,33,34,44,40,41,42,43,35,36,37,38,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;s2;d3;s4;d5;s6;d7;;s1d2;s3d4;s5d6;s7d15;s8d9;s10d11;s12d13;s14;s15d23;;;s16d25;s17;s18d28;s19d26;s25;s26;s27s28;s29s30;d31;d32;s31s33;s32s34;s33s34;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.4988,1.6914,0;.9048,.6716,0;-4.1409,.6716,0;-2.7373,1.6914,0;-.7127,-3.8515,0;-.8675,1.5027,0;.8675,1.5027,0;.092,2.5047,0;1.4957,1.4849,0;-4.7317,1.4849,0;-3.3281,2.5047,0;-.1214,-4.658,0;-2.115,-4.8735,0;;-.0894,.7791,0;-3.1467,.7791,0;-1.7074,-3.9546,0;0,2.0104,0;1.0923,2.4055,0;-4.3283,2.4055,0;-.5289,-5.5769,0;-1.5278,-5.6893,0;.809,-1.5878,0;-3.7361,-2.5388,0;0,-1,0;-1.118,-.6367,0;-2.118,-.6367,0;-2.7361,-2.5388,0;.5,-2.5388,0;-4.0451,-1.5878,0;-.809,-1.5878,0;-2.4271,-1.5878,0;1.0878,-3.3479,0;-4.9961,-1.2788,0;-.5,-2.5388,0;-3.2361,-1,0;-1.618,-2.1756,0;0,3.7604,0;1.6801,3.2145,0;-4.9161,3.2145,0;.0624,-6.3833,0;-1.9332,-6.6034,0;-1.3001,.2469,0;1.3001,.2469,0;-.9961,1.743,0;1.1075,.2146,0;-4.3436,.2146,0;-2.2399,1.743,0;-.51,-3.3945,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1127,2.9608,0;1.9928,1.4311,0;-5.2288,1.4311,0;-3.1234,2.9608,0;.3757,-4.6043,0;-2.6123,-4.925,0;1.2845,-1.4333,0;-4.03,-2.9434,0;-.433,4.0104,0;1.4767,3.6713,0;-5.4134,3.1623,0;.5594,-6.3289,0;
Duplicates	CHEMBL5198884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198884.sdf