CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08206 (7774)

Formula C₁₃H₇Br₂NO₂

MW 369.01

InChIKey DMOJYCAJRLAKQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.7254

PSA 46.26

MR 76.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.88015

PM7_Total_Energy_ev -2911.25306

PM7_Electronic_Energy_ev -17414.01203

PM7_Dipole_Debye 1.43797

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 279.08

PM7_COSMO_Volue_cubic_ang 296.33

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.5395665322580645

OPENEYE_Name 4-(1,3-benzoxazol-2-yl)-2,6-dibromo-phenol

SMILES c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br

Canonical_SMILES Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2

InChI 1/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

InChI_3D 1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,12,8,9,10,13,17,18,14,16,15/E:(5,6)(8,9)(14,15)/rA:25nCCCCCCCCCCCCCNOOBrBrHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;s5d10;d6s10;s7;s8d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7871,-.3629,0;4.7896,1.3722,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;6.291,.5026,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2909,.4982,0;6.2847,-1.2347,0;6.296,2.242,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5365,-.7956,0;4.5389,1.8048,0;7.5428,.9302,0;

Duplicates DB08206

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.sdf

Formula	C₁₃H₇Br₂NO₂
MW	369.01
InChIKey	DMOJYCAJRLAKQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.7254
PSA	46.26
MR	76.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.88015
PM7_Total_Energy_ev	-2911.25306
PM7_Electronic_Energy_ev	-17414.01203
PM7_Dipole_Debye	1.43797
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	279.08
PM7_COSMO_Volue_cubic_ang	296.33
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.5395665322580645
OPENEYE_Name	4-(1,3-benzoxazol-2-yl)-2,6-dibromo-phenol
SMILES	c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br
Canonical_SMILES	Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2
InChI	1/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
InChI_3D	1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,12,8,9,10,13,17,18,14,16,15/E:(5,6)(8,9)(14,15)/rA:25nCCCCCCCCCCCCCNOOBrBrHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;s5d10;d6s10;s7;s8d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.7871,-.3629,0;4.7896,1.3722,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;6.291,.5026,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;7.2909,.4982,0;6.2847,-1.2347,0;6.296,2.242,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5365,-.7956,0;4.5389,1.8048,0;7.5428,.9302,0;
Duplicates	DB08206
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08206.sdf