CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199674_s0 (2542661)

Formula C₁₁H₁₄Br₂O₅

MW 386.04

InChIKey BYOVBSWJUBIXJV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.0075

PSA 72.83

MR 71.9128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.03344

PM7_Total_Energy_ev -3461.3891

PM7_Electronic_Energy_ev -22462.5406

PM7_Dipole_Debye 2.28287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.438

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 297.74

PM7_COSMO_Volue_cubic_ang 336.27

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 10.438

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -5.956

PM7_Electronigativity_ev 5.956

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 3.9573779562695224

OPENEYE_Name [(1~{R})-1-[(5~{S})-4-bromo-5-(bromomethyl)-5-hydroxy-2-oxo-3-furyl]butyl] acetate

SMILES C1(=C(C(OC1=O)(CBr)O)Br)C(CCC)OC(=O)C

Canonical_SMILES CCC[C@H](C1=C(Br)[C@](OC1=O)(O)CBr)OC(=O)C

InChI 1/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3

InChI_3D 1S/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11+/m1/s1

AuxInfo 1/0/N:7,6,9,10,8,4,11,1,2,3,5,18,17,13,12,15,16,14/rA:32cCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;s5;s7;s9;s1s10;d3;d4;s3s5;s5;s4s11;s2;s8;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;.1136,-2.3915,0;1.3133,.9518,0;.9218,-2.9803,0;-2.7942,-.4388,0;1.8142,1.8173,0;-1.9859,-1.0276,0;-1.1777,-1.6165,0;-.5888,-.8082,0;-1.2577,1.2604,0;-.8005,-2.797,0;.5008,1.5426,0;2.2261,.5435,0;.2194,-1.3971,0;1.5883,-.8097,0;2.3151,2.6828,0;.6274,-3.3844,0;1.2162,-2.5762,0;1.3259,-3.2747,0;-3.0886,-.8429,0;-2.4998,-.0347,0;-3.1983,-.1444,0;2.247,1.5668,0;1.3815,2.0678,0;-1.6915,-.6235,0;-2.2804,-1.4318,0;-1.4721,-2.0206,0;-.7736,-1.9109,0;-.993,-.5138,0;2.2775,.0461,0;

Duplicates CHEMBL5199674_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.sdf

Formula	C₁₁H₁₄Br₂O₅
MW	386.04
InChIKey	BYOVBSWJUBIXJV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.0075
PSA	72.83
MR	71.9128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.03344
PM7_Total_Energy_ev	-3461.3891
PM7_Electronic_Energy_ev	-22462.5406
PM7_Dipole_Debye	2.28287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.438
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	297.74
PM7_COSMO_Volue_cubic_ang	336.27
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	10.438
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-5.956
PM7_Electronigativity_ev	5.956
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	3.9573779562695224
OPENEYE_Name	[(1~{R})-1-[(5~{S})-4-bromo-5-(bromomethyl)-5-hydroxy-2-oxo-3-furyl]butyl] acetate
SMILES	C1(=C(C(OC1=O)(CBr)O)Br)C(CCC)OC(=O)C
Canonical_SMILES	CCC[C@H](C1=C(Br)[C@](OC1=O)(O)CBr)OC(=O)C
InChI	1/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3
InChI_3D	1S/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11+/m1/s1
AuxInfo	1/0/N:7,6,9,10,8,4,11,1,2,3,5,18,17,13,12,15,16,14/rA:32cCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;s5;s7;s9;s1s10;d3;d4;s3s5;s5;s4s11;s2;s8;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;.1136,-2.3915,0;1.3133,.9518,0;.9218,-2.9803,0;-2.7942,-.4388,0;1.8142,1.8173,0;-1.9859,-1.0276,0;-1.1777,-1.6165,0;-.5888,-.8082,0;-1.2577,1.2604,0;-.8005,-2.797,0;.5008,1.5426,0;2.2261,.5435,0;.2194,-1.3971,0;1.5883,-.8097,0;2.3151,2.6828,0;.6274,-3.3844,0;1.2162,-2.5762,0;1.3259,-3.2747,0;-3.0886,-.8429,0;-2.4998,-.0347,0;-3.1983,-.1444,0;2.247,1.5668,0;1.3815,2.0678,0;-1.6915,-.6235,0;-2.2804,-1.4318,0;-1.4721,-2.0206,0;-.7736,-1.9109,0;-.993,-.5138,0;2.2775,.0461,0;
Duplicates	CHEMBL5199674_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.sdf