CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06978 (6316)

Formula C₁₅H₁₂Br₂N₂O₄

MW 444.08

InChIKey BMGXNERTVNWBJG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.7862

PSA 91.15

MR 93.5482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.29977

PM7_Total_Energy_ev -4001.01501

PM7_Electronic_Energy_ev -25928.24351

PM7_Dipole_Debye 4.74004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 357.16

PM7_COSMO_Volue_cubic_ang 384.5

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.039486039041265

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

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

Canonical_SMILES COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+

AuxInfo 1/1/N:15,1,2,3,4,5,13,6,7,8,11,12,9,10,14,22,23,16,17,19,20,18,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s5d10;d9s10;s7;s6;;w13;s14s16;d14;s9;s10;s8s15;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s17;s19;s20;/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;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;

Duplicates DB06978

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.sdf

Formula	C₁₅H₁₂Br₂N₂O₄
MW	444.08
InChIKey	BMGXNERTVNWBJG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.7862
PSA	91.15
MR	93.5482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.29977
PM7_Total_Energy_ev	-4001.01501
PM7_Electronic_Energy_ev	-25928.24351
PM7_Dipole_Debye	4.74004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	357.16
PM7_COSMO_Volue_cubic_ang	384.5
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.039486039041265
OPENEYE_Name	~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]-4-methoxy-benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+
AuxInfo	1/1/N:15,1,2,3,4,5,13,6,7,8,11,12,9,10,14,22,23,16,17,19,20,18,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s7;;s5d10;d9s10;s7;s6;;w13;s14s16;d14;s9;s10;s8s15;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s17;s19;s20;/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;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;3.4664,-3.5026,0;2.1597,-7.2571,0;
Duplicates	DB06978
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06978.sdf