CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105530 (5736)

Formula C₁₁H₁₈Br₂O₂

MW 342.07

InChIKey REIFHOKANPSOOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 4.5213

PSA 26.3

MR 71.542

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.76435

PM7_Total_Energy_ev -2630.03405

PM7_Electronic_Energy_ev -15246.42343

PM7_Dipole_Debye 0.80263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 307.95

PM7_COSMO_Volue_cubic_ang 323.62

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 2.4545652026675002

OPENEYE_Name methyl 10,10-dibromodec-9-enoate

SMILES C(=C(Br)Br)CCCCCCCC(=O)OC

Canonical_SMILES COC(=O)CCCCCCCC=C(Br)Br

InChI 1/C11H18Br2O2/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h8H,2-7,9H2,1H3

InChI_3D 1S/C11H18Br2O2/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h8H,2-7,9H2,1H3

AuxInfo 1/0/N:4,9,11,7,10,5,8,1,6,2,3,14,15,12,13/E:(12,13)/rA:33nCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s5;s6;s7;s8;s9s10;d3;s3s4;s2;s2;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-4,6.9282,0;-4,8.6603,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-5,6.9282,0;-3.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.567,5.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.567,3.7141,0;-2.433,3.2141,0;

Duplicates CHEMBL105530

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.sdf

Formula	C₁₁H₁₈Br₂O₂
MW	342.07
InChIKey	REIFHOKANPSOOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	4.5213
PSA	26.3
MR	71.542
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.76435
PM7_Total_Energy_ev	-2630.03405
PM7_Electronic_Energy_ev	-15246.42343
PM7_Dipole_Debye	0.80263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	307.95
PM7_COSMO_Volue_cubic_ang	323.62
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	2.4545652026675002
OPENEYE_Name	methyl 10,10-dibromodec-9-enoate
SMILES	C(=C(Br)Br)CCCCCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCCCCCC=C(Br)Br
InChI	1/C11H18Br2O2/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h8H,2-7,9H2,1H3
InChI_3D	1S/C11H18Br2O2/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h8H,2-7,9H2,1H3
AuxInfo	1/0/N:4,9,11,7,10,5,8,1,6,2,3,14,15,12,13/E:(12,13)/rA:33nCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s5;s6;s7;s8;s9s10;d3;s3s4;s2;s2;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-4,6.9282,0;-4,8.6603,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-5,6.9282,0;-3.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.567,5.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.567,3.7141,0;-2.433,3.2141,0;
Duplicates	CHEMBL105530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105530.sdf