CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06950 (6282)

Formula C₁₄H₉Br₂ClN₂O₃

MW 448.5

InChIKey ZDMUFSJTENTNDA-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 0

XLogP3 0

XLogP 4.93

logP 4.431

PSA 81.92

MR 92.0662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.01032

PM7_Total_Energy_ev -3809.5696

PM7_Electronic_Energy_ev -23930.27887

PM7_Dipole_Debye 3.63476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 347.18

PM7_COSMO_Volue_cubic_ang 373.63

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.3252475012493754

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

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

Canonical_SMILES Clc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/f/h19H

InChI_3D 1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,10,11,12,8,9,14,21,22,20,15,16,18,19,17/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOOOClBrBrHHHHHHHHH/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 DB06950

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.sdf

Formula	C₁₄H₉Br₂ClN₂O₃
MW	448.5
InChIKey	ZDMUFSJTENTNDA-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	0
XLogP3	0
XLogP	4.93
logP	4.431
PSA	81.92
MR	92.0662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.01032
PM7_Total_Energy_ev	-3809.5696
PM7_Electronic_Energy_ev	-23930.27887
PM7_Dipole_Debye	3.63476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	347.18
PM7_COSMO_Volue_cubic_ang	373.63
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.3252475012493754
OPENEYE_Name	4-chloro-~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/f/h19H
InChI_3D	1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,10,11,12,8,9,14,21,22,20,15,16,18,19,17/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNOOOClBrBrHHHHHHHHH/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	DB06950
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06950.sdf