CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01838 (2077)

Formula C₁₆H₁₀Br₂O₄

MW 426.06

InChIKey GKDYOXMZSXVKPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.7046

PSA 70.67

MR 92.332

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.52119

PM7_Total_Energy_ev -3725.30263

PM7_Electronic_Energy_ev -24847.54919

PM7_Dipole_Debye 1.92408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 324.48

PM7_COSMO_Volue_cubic_ang 357.73

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.26259511306067

OPENEYE_Name 2-(3,5-dibromo-4-hydroxy-phenyl)-6-hydroxy-3-methyl-chromen-4-one

SMILES c1cc(cc2c1oc(c(c2=O)C)c3cc(c(c(c3)Br)O)Br)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)c(c(c1)Br)O)C

InChI 1/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

InChI_3D 1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

AuxInfo 1/0/N:16,2,1,4,5,3,15,7,9,6,11,12,8,14,10,13,21,22,19,17,20,18/E:(4,5)(11,12)(17,18)/rA:32nCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s2d3;;s4d10;d5s10;s7;s6;d13s14;s15;d14;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;5.8606,1.3741,0;4.9988,2.8801,0;1.736,-.0012,0;4.995,1.8749,0;1.7374,1.0057,0;;6.7338,2.8735,0;6.73,1.8683,0;5.8682,3.3845,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;7.6032,3.3676,0;7.5934,1.3638,0;5.872,4.3845,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.8587,.8741,0;4.566,3.1304,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.8646,-1.0013,0;7.6065,3.8676,0;

Duplicates DB01838

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.sdf

Formula	C₁₆H₁₀Br₂O₄
MW	426.06
InChIKey	GKDYOXMZSXVKPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.7046
PSA	70.67
MR	92.332
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.52119
PM7_Total_Energy_ev	-3725.30263
PM7_Electronic_Energy_ev	-24847.54919
PM7_Dipole_Debye	1.92408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	324.48
PM7_COSMO_Volue_cubic_ang	357.73
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.26259511306067
OPENEYE_Name	2-(3,5-dibromo-4-hydroxy-phenyl)-6-hydroxy-3-methyl-chromen-4-one
SMILES	c1cc(cc2c1oc(c(c2=O)C)c3cc(c(c(c3)Br)O)Br)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)c(c(c1)Br)O)C
InChI	1/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
InChI_3D	1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
AuxInfo	1/0/N:16,2,1,4,5,3,15,7,9,6,11,12,8,14,10,13,21,22,19,17,20,18/E:(4,5)(11,12)(17,18)/rA:32nCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d6;s2d3;;s4d10;d5s10;s7;s6;d13s14;s15;d14;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s19;s20;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;5.8606,1.3741,0;4.9988,2.8801,0;1.736,-.0012,0;4.995,1.8749,0;1.7374,1.0057,0;;6.7338,2.8735,0;6.73,1.8683,0;5.8682,3.3845,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;7.6032,3.3676,0;7.5934,1.3638,0;5.872,4.3845,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.8587,.8741,0;4.566,3.1304,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.8646,-1.0013,0;7.6065,3.8676,0;
Duplicates	DB01838
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01838.sdf