CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07097 (6455)

Formula C₁₈H₁₈Br₂N₂O₃

MW 470.16

InChIKey FVJUELRQTOWYRY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

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 5.88

logP 5.0751

PSA 81.92

MR 106.326

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.59049

PM7_Total_Energy_ev -4156.02314

PM7_Electronic_Energy_ev -29655.56861

PM7_Dipole_Debye 5.44441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 393.96

PM7_COSMO_Volue_cubic_ang 438.76

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.0294516557518842

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

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

Canonical_SMILES O=C(c1ccc(cc1)C(C)(C)C)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,13,6,7,8,11,12,9,10,14,18,24,25,19,20,22,23,21/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s5d10;d9s10;s7;s6;;;;s8s15s16s17;w13;s14s19;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;;1.7321,-4,0;0,2.0104,0;2.6019,-4.5039,0;1.7322,-6.0052,0;.8624,-5.5013,0;2.6063,-5.509,0;1.7321,-3,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;3.4671,-4.0026,0;1.7278,-7.0051,0;-.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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;

Duplicates DB07097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.sdf

Formula	C₁₈H₁₈Br₂N₂O₃
MW	470.16
InChIKey	FVJUELRQTOWYRY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
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	5.88
logP	5.0751
PSA	81.92
MR	106.326
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.59049
PM7_Total_Energy_ev	-4156.02314
PM7_Electronic_Energy_ev	-29655.56861
PM7_Dipole_Debye	5.44441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	393.96
PM7_COSMO_Volue_cubic_ang	438.76
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.0294516557518842
OPENEYE_Name	4-~{tert}-butyl-~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)C(C)(C)C)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,13,6,7,8,11,12,9,10,14,18,24,25,19,20,22,23,21/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s5d10;d9s10;s7;s6;;;;s8s15s16s17;w13;s14s19;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,-4.5013,0;;1.7321,-4,0;0,2.0104,0;2.6019,-4.5039,0;1.7322,-6.0052,0;.8624,-5.5013,0;2.6063,-5.509,0;1.7321,-3,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;3.4671,-4.0026,0;1.7278,-7.0051,0;-.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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;
Duplicates	DB07097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07097.sdf