CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07502 (6956)

Formula C₁₃H₈BrNO₄

MW 322.11

InChIKey LZACPHWPRDKUPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.3741

PSA 86.72

MR 73.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.3027

PM7_Total_Energy_ev -3292.33659

PM7_Electronic_Energy_ev -20021.91754

PM7_Dipole_Debye 6.70248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 271.04

PM7_COSMO_Volue_cubic_ang 291.88

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 3.086351920057964

OPENEYE_Name 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

SMILES c1cc(cc2c1c(no2)c3cc(c(cc3O)O)Br)O

Canonical_SMILES Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O

InChI 1/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H

InChI_3D 1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H

AuxInfo 1/0/N:2,1,4,3,5,9,6,7,12,10,11,8,13,19,14,16,17,18,15/rA:27nCCCCCCCCCCCCCNOOOOBrHHHHHHHH/rB:d1;;;;s1;d3;s4d6;s2d4;d5s7;s5;s3d11;s6s7;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:.868,-.4979,0;;2.3312,-2.0116,0;.868,1.5137,0;4.2938,-2.4228,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.6375,-2.969,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;4.6487,-.729,0;3.9353,-4.1205,0;1.9694,-3.713,0;.8677,-.9979,0;-.4327,-.2506,0;1.8423,-1.9069,0;.868,2.0137,0;4.7831,-2.5254,0;-1.2998,1.252,0;4.4935,-.2537,0;4.4249,-4.2223,0;

Duplicates DB07502

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.sdf

Formula	C₁₃H₈BrNO₄
MW	322.11
InChIKey	LZACPHWPRDKUPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.3741
PSA	86.72
MR	73.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.3027
PM7_Total_Energy_ev	-3292.33659
PM7_Electronic_Energy_ev	-20021.91754
PM7_Dipole_Debye	6.70248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	271.04
PM7_COSMO_Volue_cubic_ang	291.88
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	3.086351920057964
OPENEYE_Name	4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILES	c1cc(cc2c1c(no2)c3cc(c(cc3O)O)Br)O
Canonical_SMILES	Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O
InChI	1/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChI_3D	1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
AuxInfo	1/0/N:2,1,4,3,5,9,6,7,12,10,11,8,13,19,14,16,17,18,15/rA:27nCCCCCCCCCCCCCNOOOOBrHHHHHHHH/rB:d1;;;;s1;d3;s4d6;s2d4;d5s7;s5;s3d11;s6s7;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s18;/rC:.868,-.4979,0;;2.3312,-2.0116,0;.868,1.5137,0;4.2938,-2.4228,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.6375,-2.969,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;4.6487,-.729,0;3.9353,-4.1205,0;1.9694,-3.713,0;.8677,-.9979,0;-.4327,-.2506,0;1.8423,-1.9069,0;.868,2.0137,0;4.7831,-2.5254,0;-1.2998,1.252,0;4.4935,-.2537,0;4.4249,-4.2223,0;
Duplicates	DB07502
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07502.sdf