CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08705 (8328)

Formula C₁₈H₁₁BrN₂O₂

MW 367.2

InChIKey SVSYJTYGPLVUOZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.04868

PSA 76.88

MR 92.3727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.30344

PM7_Total_Energy_ev -3543.67673

PM7_Electronic_Energy_ev -24723.55326

PM7_Dipole_Debye 9.8884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 332.49

PM7_COSMO_Volue_cubic_ang 371.23

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.4355

PM7_Electronigativity_ev 5.4355

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.6596878793509227

OPENEYE_Name 6-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1c(cc([nH]c1=O)c2cc(ccc2O)Br)c3ccccc3

Canonical_SMILES N#Cc1c(=O)[nH]c(cc1c1ccccc1)c1cc(Br)ccc1O

InChI 1/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)/f/h21H

InChI_3D 1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

AuxInfo 1/1/N:2,3,4,5,6,8,7,9,14,1,10,13,16,11,15,17,12,18,23,19,20,22,21/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s9;s7d11;s8d9;;s1;s10s14d15;s11d14;s15;t1;s17s18;d18;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s20;s22;/rC:1.7328,-.0038,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-3.47,1.9925,0;-3.4744,2.9977,0;-1.7394,3.0053,0;0,-1,0;-1.735,2.0001,0;-2.6003,1.4988,0;-2.6091,3.5092,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-2.5959,.4988,0;-2.6135,4.5092,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-3.9015,1.74,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;0,2.5104,0;-3.0278,.2469,0;

Duplicates DB08705

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.sdf

Formula	C₁₈H₁₁BrN₂O₂
MW	367.2
InChIKey	SVSYJTYGPLVUOZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.04868
PSA	76.88
MR	92.3727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.30344
PM7_Total_Energy_ev	-3543.67673
PM7_Electronic_Energy_ev	-24723.55326
PM7_Dipole_Debye	9.8884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	332.49
PM7_COSMO_Volue_cubic_ang	371.23
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.4355
PM7_Electronigativity_ev	5.4355
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.6596878793509227
OPENEYE_Name	6-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc([nH]c1=O)c2cc(ccc2O)Br)c3ccccc3
Canonical_SMILES	N#Cc1c(=O)[nH]c(cc1c1ccccc1)c1cc(Br)ccc1O
InChI	1/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)/f/h21H
InChI_3D	1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
AuxInfo	1/1/N:2,3,4,5,6,8,7,9,14,1,10,13,16,11,15,17,12,18,23,19,20,22,21/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s9;s7d11;s8d9;;s1;s10s14d15;s11d14;s15;t1;s17s18;d18;s12;s13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s20;s22;/rC:1.7328,-.0038,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-3.47,1.9925,0;-3.4744,2.9977,0;-1.7394,3.0053,0;0,-1,0;-1.735,2.0001,0;-2.6003,1.4988,0;-2.6091,3.5092,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-2.5959,.4988,0;-2.6135,4.5092,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-3.9015,1.74,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;0,2.5104,0;-3.0278,.2469,0;
Duplicates	DB08705
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08705.sdf