CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07775 (7253)

Formula C₁₅H₈Br₂O₆

MW 444.03

InChIKey BRPKBUNFOZFULQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.6502

PSA 107.22

MR 89.3115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.34797

PM7_Total_Energy_ev -4165.75521

PM7_Electronic_Energy_ev -27043.05091

PM7_Dipole_Debye 1.46474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 356.37

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.6427742492775472

OPENEYE_Name (2~{Z})-2-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylene]-4,6-dihydroxy-benzofuran-3-one

SMILES c1c(c(c(c(c1Br)O)Br)O)C=C2C(=O)c3c(cc(cc3O)O)O2

Canonical_SMILES Oc1cc2O/C(=Cc3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O

InChI 1/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H

InChI_3D 1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-

AuxInfo 1/0/N:1,15,3,2,5,7,11,8,6,14,4,12,9,10,13,22,23,18,19,20,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHH/rB:;;;d1;d2s4;s2d3;s3d4;s5;;s1d10;d9s10;s4;s13;s5w14;d13;s6s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s15;s18;s19;s20;s21;/rC:4.2869,2.2352,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;5.7909,1.3699,0;5.7883,3.1049,0;4.7831,3.1034,0;6.2973,2.2382,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2897,.5032,0;6.2845,3.9732,0;4.2806,3.968,0;7.2973,2.2397,0;3.7869,2.2344,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;-1.2998,1.252,0;1.3004,-1.748,0;6.0391,.0705,0;6.7845,3.9754,0;

Duplicates DB07775

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.sdf

Formula	C₁₅H₈Br₂O₆
MW	444.03
InChIKey	BRPKBUNFOZFULQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.6502
PSA	107.22
MR	89.3115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.34797
PM7_Total_Energy_ev	-4165.75521
PM7_Electronic_Energy_ev	-27043.05091
PM7_Dipole_Debye	1.46474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	356.37
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.6427742492775472
OPENEYE_Name	(2~{Z})-2-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylene]-4,6-dihydroxy-benzofuran-3-one
SMILES	c1c(c(c(c(c1Br)O)Br)O)C=C2C(=O)c3c(cc(cc3O)O)O2
Canonical_SMILES	Oc1cc2O/C(=Cc3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O
InChI	1/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H
InChI_3D	1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
AuxInfo	1/0/N:1,15,3,2,5,7,11,8,6,14,4,12,9,10,13,22,23,18,19,20,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOBrBrHHHHHHHH/rB:;;;d1;d2s4;s2d3;s3d4;s5;;s1d10;d9s10;s4;s13;s5w14;d13;s6s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s15;s18;s19;s20;s21;/rC:4.2869,2.2352,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;5.7909,1.3699,0;5.7883,3.1049,0;4.7831,3.1034,0;6.2973,2.2382,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;6.2897,.5032,0;6.2845,3.9732,0;4.2806,3.968,0;7.2973,2.2397,0;3.7869,2.2344,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;-1.2998,1.252,0;1.3004,-1.748,0;6.0391,.0705,0;6.7845,3.9754,0;
Duplicates	DB07775
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07775.sdf