CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107200 (7658)

Formula C₂₅H₂₆Br₂O₈

MW 614.28

InChIKey UMQKWZFOHPXVRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 5.577

PSA 97.36

MR 137.283

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.67709

PM7_Total_Energy_ev -6227.68833

PM7_Electronic_Energy_ev -57106.09489

PM7_Dipole_Debye 4.84593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 485.88

PM7_COSMO_Volue_cubic_ang 623.73

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 3.1549539327809546

OPENEYE_Name methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-benzoate

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

Canonical_SMILES COC(=O)CCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC

InChI 1/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChI_3D 1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

AuxInfo 1/0/N:22,18,19,20,21,23,25,13,24,1,2,3,4,5,6,14,7,8,11,12,17,9,10,15,16,34,35,28,26,27,33,29,30,31,32/E:(2,3)(4,5)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;s13;s17;s23s24;d15;d16;d17;s9s18;s10s19;s15s20;s16s21;s17s22;s11;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-6.0607,-1.51,0;1.7379,3.0001,0;-.8656,-5.2615,0;.8646,-1.5025,0;-4.3327,-5.2538,0;-6.9246,-3.0113,0;-3.4648,-.0063,0;-5.1954,-1.0088,0;-4.3301,-.5075,0;2.5995,.495,0;-4.3298,-3.2538,0;-6.9275,-1.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;1.7313,-1.0038,0;-3.466,-4.7551,0;-6.0593,-2.51,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0833,-5.6872,0;-4.5821,-4.8204,0;-4.7661,-5.5032,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.3572,-3.2619,0;-3.2142,-.4389,0;-3.7155,.4264,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-4.0795,-.9402,0;-4.5808,-.0749,0;

Duplicates CHEMBL107200

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.sdf

Formula	C₂₅H₂₆Br₂O₈
MW	614.28
InChIKey	UMQKWZFOHPXVRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	5.577
PSA	97.36
MR	137.283
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.67709
PM7_Total_Energy_ev	-6227.68833
PM7_Electronic_Energy_ev	-57106.09489
PM7_Dipole_Debye	4.84593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	485.88
PM7_COSMO_Volue_cubic_ang	623.73
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	3.1549539327809546
OPENEYE_Name	methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)Br)C(=CCCCC(=O)OC)c2cc(c(c(c2)Br)OC)C(=O)OC
Canonical_SMILES	COC(=O)CCCC=C(c1cc(Br)c(c(c1)C(=O)OC)OC)c1cc(Br)c(c(c1)C(=O)OC)OC
InChI	1/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
InChI_3D	1S/C25H26Br2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
AuxInfo	1/0/N:22,18,19,20,21,23,25,13,24,1,2,3,4,5,6,14,7,8,11,12,17,9,10,15,16,34,35,28,26,27,33,29,30,31,32/E:(2,3)(4,5)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;s13;s17;s23s24;d15;d16;d17;s9s18;s10s19;s15s20;s16s21;s17s22;s11;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-6.0607,-1.51,0;1.7379,3.0001,0;-.8656,-5.2615,0;.8646,-1.5025,0;-4.3327,-5.2538,0;-6.9246,-3.0113,0;-3.4648,-.0063,0;-5.1954,-1.0088,0;-4.3301,-.5075,0;2.5995,.495,0;-4.3298,-3.2538,0;-6.9275,-1.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;1.7313,-1.0038,0;-3.466,-4.7551,0;-6.0593,-2.51,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0833,-5.6872,0;-4.5821,-4.8204,0;-4.7661,-5.5032,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.3572,-3.2619,0;-3.2142,-.4389,0;-3.7155,.4264,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-4.0795,-.9402,0;-4.5808,-.0749,0;
Duplicates	CHEMBL107200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107200.sdf