CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109573 (10293)

Formula C₂₆H₃₀Br₂O₆

MW 598.33

InChIKey KJDKUTCVQINKCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.76

logP 7.2041

PSA 71.06

MR 140.805

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.98583

PM7_Total_Energy_ev -5814.16685

PM7_Electronic_Energy_ev -55058.10125

PM7_Dipole_Debye 6.1207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 491.13

PM7_COSMO_Volue_cubic_ang 625.33

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.1465619147940074

OPENEYE_Name methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)oct-1-enyl]-2-methoxy-benzoate

SMILES c1c(cc(c(c1C(=O)OC)OC)Br)C(=CCCCCCC)c2cc(c(c(c2)Br)OC)C(=O)OC

Canonical_SMILES CCCCCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC

InChI 1/C26H30Br2O6/c1-6-7-8-9-10-11-18(16-12-19(25(29)33-4)23(31-2)21(27)14-16)17-13-20(26(30)34-5)24(32-3)22(28)15-17/h11-15H,6-10H2,1-5H3

InChI_3D 1S/C26H30Br2O6/c1-6-7-8-9-10-11-18(16-12-19(25(29)33-4)23(31-2)21(27)14-16)17-13-20(26(30)34-5)24(32-3)22(28)15-17/h11-15H,6-10H2,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,23,25,26,24,22,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,33,34,27,28,29,30,31,32/E:(2,3)(4,5)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;s13;s17;s22;s23;s24s25;d15;d16;s9s18;s10s19;s15s20;s16s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-2.5959,-1.5063,0;-.8675,1.5027,0;-.8608,-1.5064,0;-.8675,.4975,0;-1.7313,-1.0038,0;.8675,.4975,0;-2.5988,-2.5063,0;.8675,1.5027,0;-1.7283,-3.0089,0;0,2.0104,0;-.8549,-2.5115,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4656,-3.0051,0;-2.6083,6.495,0;1.7379,3.0001,0;-.8667,-4.5115,0;.8646,-1.5025,0;-4.3338,-4.5038,0;-2.601,1.495,0;-2.6068,5.495,0;-2.6025,2.495,0;-2.6054,4.495,0;-2.6039,3.495,0;2.5995,.495,0;-4.3309,-2.5038,0;1.735,2.0001,0;-1.7313,-4.0089,0;1.7313,-1.0038,0;-3.467,-4.0051,0;0,3.0104,0;.0111,-3.0115,0;0,-.5,0;-3.029,-1.2563,0;-1.3012,1.7514,0;-.4285,-1.2551,0;-3.0322,.2444,0;-2.1083,6.4957,0;-3.1083,6.4943,0;-2.609,6.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6154,-4.0792,0;-1.118,-4.9437,0;-.4345,-4.7627,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0844,-4.9372,0;-4.5832,-4.0704,0;-4.7672,-4.7532,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1068,5.4943,0;-2.1068,5.4957,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-3.1054,4.4943,0;-2.1054,4.4957,0;-2.1039,3.4957,0;-3.1039,3.4943,0;

Duplicates CHEMBL109573

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.sdf

Formula	C₂₆H₃₀Br₂O₆
MW	598.33
InChIKey	KJDKUTCVQINKCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.76
logP	7.2041
PSA	71.06
MR	140.805
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.98583
PM7_Total_Energy_ev	-5814.16685
PM7_Electronic_Energy_ev	-55058.10125
PM7_Dipole_Debye	6.1207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	491.13
PM7_COSMO_Volue_cubic_ang	625.33
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.1465619147940074
OPENEYE_Name	methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)oct-1-enyl]-2-methoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)Br)C(=CCCCCCC)c2cc(c(c(c2)Br)OC)C(=O)OC
Canonical_SMILES	CCCCCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC
InChI	1/C26H30Br2O6/c1-6-7-8-9-10-11-18(16-12-19(25(29)33-4)23(31-2)21(27)14-16)17-13-20(26(30)34-5)24(32-3)22(28)15-17/h11-15H,6-10H2,1-5H3
InChI_3D	1S/C26H30Br2O6/c1-6-7-8-9-10-11-18(16-12-19(25(29)33-4)23(31-2)21(27)14-16)17-13-20(26(30)34-5)24(32-3)22(28)15-17/h11-15H,6-10H2,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,23,25,26,24,22,13,1,2,3,4,5,6,14,7,8,11,12,9,10,15,16,33,34,27,28,29,30,31,32/E:(2,3)(4,5)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;s13;s17;s22;s23;s24s25;d15;d16;s9s18;s10s19;s15s20;s16s21;s11;s12;s1;s2;s3;s4;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-2.5959,-1.5063,0;-.8675,1.5027,0;-.8608,-1.5064,0;-.8675,.4975,0;-1.7313,-1.0038,0;.8675,.4975,0;-2.5988,-2.5063,0;.8675,1.5027,0;-1.7283,-3.0089,0;0,2.0104,0;-.8549,-2.5115,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4656,-3.0051,0;-2.6083,6.495,0;1.7379,3.0001,0;-.8667,-4.5115,0;.8646,-1.5025,0;-4.3338,-4.5038,0;-2.601,1.495,0;-2.6068,5.495,0;-2.6025,2.495,0;-2.6054,4.495,0;-2.6039,3.495,0;2.5995,.495,0;-4.3309,-2.5038,0;1.735,2.0001,0;-1.7313,-4.0089,0;1.7313,-1.0038,0;-3.467,-4.0051,0;0,3.0104,0;.0111,-3.0115,0;0,-.5,0;-3.029,-1.2563,0;-1.3012,1.7514,0;-.4285,-1.2551,0;-3.0322,.2444,0;-2.1083,6.4957,0;-3.1083,6.4943,0;-2.609,6.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6154,-4.0792,0;-1.118,-4.9437,0;-.4345,-4.7627,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0844,-4.9372,0;-4.5832,-4.0704,0;-4.7672,-4.7532,0;-2.101,1.4957,0;-3.101,1.4943,0;-3.1068,5.4943,0;-2.1068,5.4957,0;-2.1025,2.4957,0;-3.1025,2.4943,0;-3.1054,4.4943,0;-2.1054,4.4957,0;-2.1039,3.4957,0;-3.1039,3.4943,0;
Duplicates	CHEMBL109573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109573.sdf