CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07445 (6891)

Formula C₁₃H₉Br₂N₃O₃

MW 415.04

InChIKey PYVJEAZDEZTGIS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.1726

PSA 94.81

MR 84.8512

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.78653

PM7_Total_Energy_ev -3605.74058

PM7_Electronic_Energy_ev -22380.27683

PM7_Dipole_Debye 2.82079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 323.51

PM7_COSMO_Volue_cubic_ang 345.48

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.3071805676855894

OPENEYE_Name ~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br

Canonical_SMILES O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/f/h18H

InChI_3D 1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

AuxInfo 1/1/N:1,2,4,3,5,12,6,7,10,11,8,9,13,20,21,14,15,16,18,19,17/F:m/rA:30nCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHH/rB:d1;;s1;;s2d5;d3;s7;;s3d9;d8s9;s7;s6;d4s5;w12;s13s15;d13;s8;s9;s10;s11;s1;s2;s3;s4;s5;s12;s16;s18;s19;/rC:-.8675,.4975,0;;5.1969,-1.0088,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.1969,-.0088,0;6.0689,.4913,0;6.932,-1.0138,0;6.06,-1.5138,0;6.9409,-.0087,0;4.3316,.4925,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;6.0688,1.4913,0;7.7951,-1.5188,0;6.0557,-2.5138,0;7.8083,.4888,0;-1.3001,.2469,0;0,-.5,0;4.7632,-1.2576,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3323,.9925,0;2.6003,.995,0;5.6358,1.7413,0;8.2296,-1.2714,0;

Duplicates DB07445

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.sdf

Formula	C₁₃H₉Br₂N₃O₃
MW	415.04
InChIKey	PYVJEAZDEZTGIS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.1726
PSA	94.81
MR	84.8512
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.78653
PM7_Total_Energy_ev	-3605.74058
PM7_Electronic_Energy_ev	-22380.27683
PM7_Dipole_Debye	2.82079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	323.51
PM7_COSMO_Volue_cubic_ang	345.48
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.3071805676855894
OPENEYE_Name	~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
Canonical_SMILES	O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/f/h18H
InChI_3D	1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
AuxInfo	1/1/N:1,2,4,3,5,12,6,7,10,11,8,9,13,20,21,14,15,16,18,19,17/F:m/rA:30nCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHH/rB:d1;;s1;;s2d5;d3;s7;;s3d9;d8s9;s7;s6;d4s5;w12;s13s15;d13;s8;s9;s10;s11;s1;s2;s3;s4;s5;s12;s16;s18;s19;/rC:-.8675,.4975,0;;5.1969,-1.0088,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.1969,-.0088,0;6.0689,.4913,0;6.932,-1.0138,0;6.06,-1.5138,0;6.9409,-.0087,0;4.3316,.4925,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;6.0688,1.4913,0;7.7951,-1.5188,0;6.0557,-2.5138,0;7.8083,.4888,0;-1.3001,.2469,0;0,-.5,0;4.7632,-1.2576,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3323,.9925,0;2.6003,.995,0;5.6358,1.7413,0;8.2296,-1.2714,0;
Duplicates	DB07445
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07445.sdf