CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06949 (6281)

Formula C₁₈H₁₂Br₂N₂O₃

MW 464.11

InChIKey LVLHTGJPIBVDTM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

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 5.36

logP 4.9308

PSA 81.92

MR 104.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.53429

PM7_Total_Energy_ev -4074.2116

PM7_Electronic_Energy_ev -27841.1964

PM7_Dipole_Debye 4.75518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 373.86

PM7_COSMO_Volue_cubic_ang 408.45

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.3492868259254513

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

SMILES c1ccc2cc(ccc2c1)C(=O)NN=Cc3cc(c(c(c3O)Br)O)Br

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O

InChI 1/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/f/h22H

InChI_3D 1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,15,16,13,14,18,24,25,19,20,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s12;;s8d14;d13s14;s12;s11;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;6.9375,4.0101,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;6.0718,5.5138,0;7.8068,5.5118,0;7.8056,4.5066,0;6.9399,6.0205,0;5.2047,4.0084,0;4.3394,1.5081,0;5.205,3.0084,0;4.3391,2.5081,0;5.2056,1.0084,0;5.2049,6.0123,0;8.6749,6.0082,0;8.6703,4.0043,0;6.9411,7.0205,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.937,3.5101,0;4.7717,4.2583,0;3.906,2.758,0;4.7723,5.7615,0;8.677,6.5082,0;

Duplicates DB06949

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.sdf

Formula	C₁₈H₁₂Br₂N₂O₃
MW	464.11
InChIKey	LVLHTGJPIBVDTM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
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	5.36
logP	4.9308
PSA	81.92
MR	104.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.53429
PM7_Total_Energy_ev	-4074.2116
PM7_Electronic_Energy_ev	-27841.1964
PM7_Dipole_Debye	4.75518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	373.86
PM7_COSMO_Volue_cubic_ang	408.45
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.3492868259254513
OPENEYE_Name	~{N}-[(~{E})-(3,5-dibromo-2,4-dihydroxy-phenyl)methyleneamino]naphthalene-2-carboxamide
SMILES	c1ccc2cc(ccc2c1)C(=O)NN=Cc3cc(c(c(c3O)Br)O)Br
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O
InChI	1/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/f/h22H
InChI_3D	1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,15,16,13,14,18,24,25,19,20,22,23,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s12;;s8d14;d13s14;s12;s11;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;6.9375,4.0101,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0706,4.5086,0;6.0718,5.5138,0;7.8068,5.5118,0;7.8056,4.5066,0;6.9399,6.0205,0;5.2047,4.0084,0;4.3394,1.5081,0;5.205,3.0084,0;4.3391,2.5081,0;5.2056,1.0084,0;5.2049,6.0123,0;8.6749,6.0082,0;8.6703,4.0043,0;6.9411,7.0205,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.937,3.5101,0;4.7717,4.2583,0;3.906,2.758,0;4.7723,5.7615,0;8.677,6.5082,0;
Duplicates	DB06949
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06949.sdf