CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03167 (3444)

Formula C₆HBr₅O

MW 488.59

InChIKey SVHOVVJFOWGYJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

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 1

XLogP3 0

XLogP 5.06

logP 5.2047

PSA 20.23

MR 66.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.93559

PM7_Total_Energy_ev -2157.0037

PM7_Electronic_Energy_ev -10279.56614

PM7_Dipole_Debye 1.53214

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 233.52

PM7_COSMO_Volue_cubic_ang 258.1

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.5855

PM7_Electronigativity_ev 5.5855

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.837841093615451

OPENEYE_Name 2,3,4,5,6-pentabromophenol

SMILES c1(c(c(c(c(c1Br)Br)Br)Br)Br)O

Canonical_SMILES Brc1c(O)c(Br)c(c(c1Br)Br)Br

InChI 1/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChI_3D 1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

AuxInfo 1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:13nCCCCCCOBrBrBrBrBrH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;

Duplicates DB03167

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.sdf

Formula	C₆HBr₅O
MW	488.59
InChIKey	SVHOVVJFOWGYJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
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	1
XLogP3	0
XLogP	5.06
logP	5.2047
PSA	20.23
MR	66.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.93559
PM7_Total_Energy_ev	-2157.0037
PM7_Electronic_Energy_ev	-10279.56614
PM7_Dipole_Debye	1.53214
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	233.52
PM7_COSMO_Volue_cubic_ang	258.1
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.5855
PM7_Electronigativity_ev	5.5855
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.837841093615451
OPENEYE_Name	2,3,4,5,6-pentabromophenol
SMILES	c1(c(c(c(c(c1Br)Br)Br)Br)Br)O
Canonical_SMILES	Brc1c(O)c(Br)c(c(c1Br)Br)Br
InChI	1/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI_3D	1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
AuxInfo	1/0/N:6,4,5,2,3,1,12,10,11,8,9,7/E:(2,3)(4,5)(8,9)(10,11)/rA:13nCCCCCCOBrBrBrBrBrH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;
Duplicates	DB03167
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03167.sdf