CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08102 (7650)

Formula C₁₂H₈Br₂O

MW 328

InChIKey SKQRVOXIIAXXEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.5842

PSA 20.23

MR 69.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.88382

PM7_Total_Energy_ev -2321.41185

PM7_Electronic_Energy_ev -13183.62543

PM7_Dipole_Debye 2.42947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 252.82

PM7_COSMO_Volue_cubic_ang 268.71

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.955857142857143

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

SMILES c1ccc(cc1)c2cc(c(c(c2)Br)O)Br

Canonical_SMILES Brc1cc(cc(c1O)Br)c1ccccc1

InChI 1/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

InChI_3D 1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,14,15,13/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:23nCCCCCCCCCCCCOBrBrHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;;s6d10;d7s10;s10;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;.8653,3.5117,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.0001,5.0156,0;.8697,4.5117,0;-.8743,4.5194,0;.0043,6.0155,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;-1.3024,3.2636,0;-.4276,6.2675,0;

Duplicates DB08102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.sdf

Formula	C₁₂H₈Br₂O
MW	328
InChIKey	SKQRVOXIIAXXEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.5842
PSA	20.23
MR	69.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.88382
PM7_Total_Energy_ev	-2321.41185
PM7_Electronic_Energy_ev	-13183.62543
PM7_Dipole_Debye	2.42947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	252.82
PM7_COSMO_Volue_cubic_ang	268.71
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.955857142857143
OPENEYE_Name	2,6-dibromo-4-phenyl-phenol
SMILES	c1ccc(cc1)c2cc(c(c(c2)Br)O)Br
Canonical_SMILES	Brc1cc(cc(c1O)Br)c1ccccc1
InChI	1/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
InChI_3D	1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,14,15,13/E:(2,3)(4,5)(6,7)(10,11)(13,14)/rA:23nCCCCCCCCCCCCOBrBrHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;;s6d10;d7s10;s10;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;.8653,3.5117,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.0001,5.0156,0;.8697,4.5117,0;-.8743,4.5194,0;.0043,6.0155,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;-1.3024,3.2636,0;-.4276,6.2675,0;
Duplicates	DB08102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08102.sdf