CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109304_s0 (9988)

Formula C₁₄H₁₃BrO₂

MW 293.16

InChIKey OREYREHQUZBVOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

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 3.33

logP 3.8893

PSA 26.3

MR 71.942

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.26033

PM7_Total_Energy_ev -2707.01403

PM7_Electronic_Energy_ev -16422.58663

PM7_Dipole_Debye 3.0532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 282.67

PM7_COSMO_Volue_cubic_ang 301.87

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.659635363976248

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

SMILES c1ccc(cc1)C=CCC2C(=O)OC(=CBr)C2

Canonical_SMILES Br/C=C/1C[C@H](C(=O)O1)C/C=C/c1ccccc1

InChI 1/C14H13BrO2/c15-10-13-9-12(14(16)17-13)8-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2

InChI_3D 1S/C14H13BrO2/c15-10-13-9-12(14(16)17-13)8-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2/b7-4+,13-10+/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,11,4,5,9,14,12,10,6,13,7,8,17,15,16/E:(2,3)(5,6)/rA:30cCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;w7;w9;s7;s8s12;s11s13;d8;s7s8;s10;s1;s2;s3;s4;s5;s9;s10;s11;s12;s12;s13;s14;s14;/rC:7.3044,-.4647,0;6.6362,-1.2087,0;6.9997,.4878,0;5.6533,-.9981,0;6.0168,.6984,0;5.3386,-.0435,0;-.3065,.9518,0;1.3133,.9518,0;4.3608,.166,0;-1.2577,1.2604,0;3.6905,-.5761,0;;1.0015,0,0;2.7127,-.3666,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;7.7933,-.5694,0;6.7907,-1.6842,0;7.3354,.8584,0;5.3193,-1.3701,0;5.8644,1.1746,0;4.2071,.6418,0;-1.3618,1.7495,0;3.8442,-1.0519,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;

Duplicates CHEMBL109304_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.sdf

Formula	C₁₄H₁₃BrO₂
MW	293.16
InChIKey	OREYREHQUZBVOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
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	3.33
logP	3.8893
PSA	26.3
MR	71.942
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.26033
PM7_Total_Energy_ev	-2707.01403
PM7_Electronic_Energy_ev	-16422.58663
PM7_Dipole_Debye	3.0532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	282.67
PM7_COSMO_Volue_cubic_ang	301.87
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.659635363976248
OPENEYE_Name	(3~{R},5~{E})-5-(bromomethylene)-3-[(~{E})-cinnamyl]tetrahydrofuran-2-one
SMILES	c1ccc(cc1)C=CCC2C(=O)OC(=CBr)C2
Canonical_SMILES	Br/C=C/1C[C@H](C(=O)O1)C/C=C/c1ccccc1
InChI	1/C14H13BrO2/c15-10-13-9-12(14(16)17-13)8-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2
InChI_3D	1S/C14H13BrO2/c15-10-13-9-12(14(16)17-13)8-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2/b7-4+,13-10+/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,11,4,5,9,14,12,10,6,13,7,8,17,15,16/E:(2,3)(5,6)/rA:30cCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;w7;w9;s7;s8s12;s11s13;d8;s7s8;s10;s1;s2;s3;s4;s5;s9;s10;s11;s12;s12;s13;s14;s14;/rC:7.3044,-.4647,0;6.6362,-1.2087,0;6.9997,.4878,0;5.6533,-.9981,0;6.0168,.6984,0;5.3386,-.0435,0;-.3065,.9518,0;1.3133,.9518,0;4.3608,.166,0;-1.2577,1.2604,0;3.6905,-.5761,0;;1.0015,0,0;2.7127,-.3666,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;7.7933,-.5694,0;6.7907,-1.6842,0;7.3354,.8584,0;5.3193,-1.3701,0;5.8644,1.1746,0;4.2071,.6418,0;-1.3618,1.7495,0;3.8442,-1.0519,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;
Duplicates	CHEMBL109304_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109304_s0.sdf