CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07098 (6456)

Formula C₁₄H₉Br₃N₂O₃

MW 492.95

InChIKey HKNUDJDAVYPTGD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.5401

PSA 81.92

MR 94.7562

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.13627

PM7_Total_Energy_ev -3764.97017

PM7_Electronic_Energy_ev -23809.90043

PM7_Dipole_Debye 3.71098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 352.39

PM7_COSMO_Volue_cubic_ang 380.12

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.3142544994375704

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

SMILES c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Br

Canonical_SMILES Brc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/f/h19H

InChI_3D 1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,10,11,12,8,9,14,20,21,22,15,16,18,19,17/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOOOBrBrBrHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;;s3d4;s5d9;d8s9;s7;s6;w13;s14s15;d14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;;1.7321,-4,0;2.6019,-4.5039,0;1.7322,-6.0052,0;0,2.0104,0;.8624,-5.5013,0;2.6063,-5.509,0;1.7321,-3,0;0,-1,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;3.4671,-4.0026,0;1.7278,-7.0051,0;0,3.0104,0;-.0051,-5.9988,0;3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-4.2506,0;2.1651,-2.75,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;

Duplicates DB07098

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.sdf

Formula	C₁₄H₉Br₃N₂O₃
MW	492.95
InChIKey	HKNUDJDAVYPTGD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.5401
PSA	81.92
MR	94.7562
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.13627
PM7_Total_Energy_ev	-3764.97017
PM7_Electronic_Energy_ev	-23809.90043
PM7_Dipole_Debye	3.71098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	352.39
PM7_COSMO_Volue_cubic_ang	380.12
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.3142544994375704
OPENEYE_Name	4-bromo-~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Br
Canonical_SMILES	Brc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/f/h19H
InChI_3D	1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,10,11,12,8,9,14,20,21,22,15,16,18,19,17/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOOOBrBrBrHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;;s3d4;s5d9;d8s9;s7;s6;w13;s14s15;d14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;;1.7321,-4,0;2.6019,-4.5039,0;1.7322,-6.0052,0;0,2.0104,0;.8624,-5.5013,0;2.6063,-5.509,0;1.7321,-3,0;0,-1,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;3.4671,-4.0026,0;1.7278,-7.0051,0;0,3.0104,0;-.0051,-5.9988,0;3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,-4.2506,0;2.1651,-2.75,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;
Duplicates	DB07098
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07098.sdf