CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08103 (7651)

Formula C₁₂H₈Br₂O₂

MW 344

InChIKey CRSZEDOZGJPOHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.7095

PSA 29.46

MR 70.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.97049

PM7_Total_Energy_ev -2616.20431

PM7_Electronic_Energy_ev -15127.22452

PM7_Dipole_Debye 2.73994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 262.33

PM7_COSMO_Volue_cubic_ang 281.19

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.07447134006977

OPENEYE_Name 2,6-dibromo-4-phenoxy-phenol

SMILES c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br

Canonical_SMILES Brc1cc(Oc2ccccc2)cc(c1O)Br

InChI 1/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

InChI_3D 1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,15,16,13,14/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:24nCCCCCCCCCCCCOOBrBrHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s10;s8s9;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-2.6026,5.2629,0;-1.7313,5.7642,0;-2.61,4.2578,0;-3.4664,5.7667,0;0,3.7604,0;-1.7284,6.7642,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;-3.9005,5.5186,0;

Duplicates DB08103

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.sdf

Formula	C₁₂H₈Br₂O₂
MW	344
InChIKey	CRSZEDOZGJPOHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.7095
PSA	29.46
MR	70.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.97049
PM7_Total_Energy_ev	-2616.20431
PM7_Electronic_Energy_ev	-15127.22452
PM7_Dipole_Debye	2.73994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	262.33
PM7_COSMO_Volue_cubic_ang	281.19
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.07447134006977
OPENEYE_Name	2,6-dibromo-4-phenoxy-phenol
SMILES	c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br
Canonical_SMILES	Brc1cc(Oc2ccccc2)cc(c1O)Br
InChI	1/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
InChI_3D	1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,15,16,13,14/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:24nCCCCCCCCCCCCOOBrBrHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s10;s8s9;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-2.6026,5.2629,0;-1.7313,5.7642,0;-2.61,4.2578,0;-3.4664,5.7667,0;0,3.7604,0;-1.7284,6.7642,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;-3.9005,5.5186,0;
Duplicates	DB08103
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08103.sdf