CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110800_s0 (11689)

Formula C₁₁H₁₇BrO₂

MW 261.16

InChIKey FDKMJEWSVMFULH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 1

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 3.68

logP 3.7562

PSA 26.3

MR 61.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.67674

PM7_Total_Energy_ev -2393.91713

PM7_Electronic_Energy_ev -14014.04333

PM7_Dipole_Debye 3.40871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 268.76

PM7_COSMO_Volue_cubic_ang 278.13

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 2.48604821802935

OPENEYE_Name (3~{R},5~{E})-5-(bromomethylene)-3-hexyl-tetrahydrofuran-2-one

SMILES C1(=CBr)CC(C(=O)O1)CCCCCC

Canonical_SMILES CCCCCC[C@@H]1C/C(=CBr)/OC1=O

InChI 1/C11H17BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h8-9H,2-7H2,1H3

InChI_3D 1S/C11H17BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h8-9H,2-7H2,1H3/b10-8+/t9-/m1/s1

AuxInfo 1/0/N:6,8,10,11,9,7,4,3,5,1,2,14,12,13/rA:31cCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9s10;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;7.6017,-1.414,0;2.7127,-.3666,0;6.6239,-1.2045,0;3.6905,-.5761,0;5.6461,-.9951,0;4.6683,-.7856,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;7.7065,-.9251,0;7.497,-1.9029,0;8.0906,-1.5188,0;2.8174,.1223,0;2.6079,-.8555,0;6.5192,-1.6934,0;6.7287,-.7156,0;3.7952,-.0872,0;3.5857,-1.065,0;5.5414,-1.484,0;5.7508,-.5061,0;4.5636,-1.2745,0;4.773,-.2967,0;

Duplicates CHEMBL110800_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.sdf

Formula	C₁₁H₁₇BrO₂
MW	261.16
InChIKey	FDKMJEWSVMFULH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	1
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	3.68
logP	3.7562
PSA	26.3
MR	61.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.67674
PM7_Total_Energy_ev	-2393.91713
PM7_Electronic_Energy_ev	-14014.04333
PM7_Dipole_Debye	3.40871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	268.76
PM7_COSMO_Volue_cubic_ang	278.13
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	2.48604821802935
OPENEYE_Name	(3~{R},5~{E})-5-(bromomethylene)-3-hexyl-tetrahydrofuran-2-one
SMILES	C1(=CBr)CC(C(=O)O1)CCCCCC
Canonical_SMILES	CCCCCC[C@@H]1C/C(=CBr)/OC1=O
InChI	1/C11H17BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h8-9H,2-7H2,1H3
InChI_3D	1S/C11H17BrO2/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h8-9H,2-7H2,1H3/b10-8+/t9-/m1/s1
AuxInfo	1/0/N:6,8,10,11,9,7,4,3,5,1,2,14,12,13/rA:31cCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9s10;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;7.6017,-1.414,0;2.7127,-.3666,0;6.6239,-1.2045,0;3.6905,-.5761,0;5.6461,-.9951,0;4.6683,-.7856,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;7.7065,-.9251,0;7.497,-1.9029,0;8.0906,-1.5188,0;2.8174,.1223,0;2.6079,-.8555,0;6.5192,-1.6934,0;6.7287,-.7156,0;3.7952,-.0872,0;3.5857,-1.065,0;5.5414,-1.484,0;5.7508,-.5061,0;4.5636,-1.2745,0;4.773,-.2967,0;
Duplicates	CHEMBL110800_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110800_s0.sdf