CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197079 (2539930)

Formula C₁₆H₁₀Br₂O₂

MW 394.06

InChIKey LAHKGLXXQPCLAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.7

logP 4.4546

PSA 26.3

MR 85.9845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.09256

PM7_Total_Energy_ev -3133.06059

PM7_Electronic_Energy_ev -19380.30204

PM7_Dipole_Debye 1.72568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 329.57

PM7_COSMO_Volue_cubic_ang 352.95

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.647785232657028

OPENEYE_Name 3-(4-bromo-3-methoxy-phenyl)-1-(3-bromophenyl)prop-2-yn-1-one

SMILES C(#CC(=O)c1cccc(c1)Br)c2ccc(c(c2)OC)Br

Canonical_SMILES COc1cc(C#CC(=O)c2cccc(c2)Br)ccc1Br

InChI 1/C16H10Br2O2/c1-20-16-9-11(5-7-14(16)18)6-8-15(19)12-3-2-4-13(17)10-12/h2-5,7,9-10H,1H3

InChI_3D 1S/C16H10Br2O2/c1-20-16-9-11(5-7-14(16)18)6-8-15(19)12-3-2-4-13(17)10-12/h2-5,7,9-10H,1H3

AuxInfo 1/0/N:16,3,5,6,4,1,7,2,8,9,10,11,13,14,15,12,19,20,17,18/rA:30nCCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHH/rB:t1;;;d3;s3;d4;;;s1s4d8;s5d9;s8;d6s9;s7d12;s2s11;;d15;s12s16;s13;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:3.4663,.9937,0;2.5995,.495,0;-.8675,.4975,0;5.1969,.9887,0;;-.8675,1.5027,0;6.0682,1.49,0;4.3316,2.4925,0;.8675,1.5027,0;4.333,1.4925,0;.8675,.4975,0;5.2029,2.9938,0;0,2.0104,0;6.0756,2.4951,0;1.7328,-.0038,0;6.0666,4.4951,0;1.7313,-1.0038,0;5.2014,3.9938,0;0,3.0104,0;6.9423,2.9939,0;-1.3001,.2469,0;5.1955,.4887,0;0,-.5,0;-1.3012,1.7514,0;6.5001,1.2381,0;3.8986,2.7425,0;1.3012,1.7514,0;6.3173,4.0625,0;5.816,4.9278,0;6.4993,4.7458,0;

Duplicates CHEMBL5197079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.sdf

Formula	C₁₆H₁₀Br₂O₂
MW	394.06
InChIKey	LAHKGLXXQPCLAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.7
logP	4.4546
PSA	26.3
MR	85.9845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.09256
PM7_Total_Energy_ev	-3133.06059
PM7_Electronic_Energy_ev	-19380.30204
PM7_Dipole_Debye	1.72568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	329.57
PM7_COSMO_Volue_cubic_ang	352.95
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.647785232657028
OPENEYE_Name	3-(4-bromo-3-methoxy-phenyl)-1-(3-bromophenyl)prop-2-yn-1-one
SMILES	C(#CC(=O)c1cccc(c1)Br)c2ccc(c(c2)OC)Br
Canonical_SMILES	COc1cc(C#CC(=O)c2cccc(c2)Br)ccc1Br
InChI	1/C16H10Br2O2/c1-20-16-9-11(5-7-14(16)18)6-8-15(19)12-3-2-4-13(17)10-12/h2-5,7,9-10H,1H3
InChI_3D	1S/C16H10Br2O2/c1-20-16-9-11(5-7-14(16)18)6-8-15(19)12-3-2-4-13(17)10-12/h2-5,7,9-10H,1H3
AuxInfo	1/0/N:16,3,5,6,4,1,7,2,8,9,10,11,13,14,15,12,19,20,17,18/rA:30nCCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHH/rB:t1;;;d3;s3;d4;;;s1s4d8;s5d9;s8;d6s9;s7d12;s2s11;;d15;s12s16;s13;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:3.4663,.9937,0;2.5995,.495,0;-.8675,.4975,0;5.1969,.9887,0;;-.8675,1.5027,0;6.0682,1.49,0;4.3316,2.4925,0;.8675,1.5027,0;4.333,1.4925,0;.8675,.4975,0;5.2029,2.9938,0;0,2.0104,0;6.0756,2.4951,0;1.7328,-.0038,0;6.0666,4.4951,0;1.7313,-1.0038,0;5.2014,3.9938,0;0,3.0104,0;6.9423,2.9939,0;-1.3001,.2469,0;5.1955,.4887,0;0,-.5,0;-1.3012,1.7514,0;6.5001,1.2381,0;3.8986,2.7425,0;1.3012,1.7514,0;6.3173,4.0625,0;5.816,4.9278,0;6.4993,4.7458,0;
Duplicates	CHEMBL5197079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197079.sdf