CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13513 (11276)

Formula C₇H₅Br₃O

MW 344.83

InChIKey QKHROXOPRBWBDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

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 0

XLogP3 0

XLogP 3.76

logP 3.9881

PSA 20.23

MR 56.531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.84567

PM7_Total_Energy_ev -1889.5657

PM7_Electronic_Energy_ev -9108.12951

PM7_Dipole_Debye 0.64383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 210.89

PM7_COSMO_Volue_cubic_ang 223.93

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.1411428403479897

OPENEYE_Name 2,4,6-tribromo-3-methyl-phenol

SMILES c1c(c(c(c(c1Br)O)Br)C)Br

Canonical_SMILES Cc1c(Br)cc(c(c1Br)O)Br

InChI 1/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3

InChI_3D 1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3

AuxInfo 1/0/N:7,1,2,4,5,6,3,9,10,11,8/rA:16nCCCCCCCOBrBrBrHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;s4;s5;s6;s1;s7;s7;s7;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;

Duplicates DB13513

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.sdf

Formula	C₇H₅Br₃O
MW	344.83
InChIKey	QKHROXOPRBWBDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
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	0
XLogP3	0
XLogP	3.76
logP	3.9881
PSA	20.23
MR	56.531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.84567
PM7_Total_Energy_ev	-1889.5657
PM7_Electronic_Energy_ev	-9108.12951
PM7_Dipole_Debye	0.64383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	210.89
PM7_COSMO_Volue_cubic_ang	223.93
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.1411428403479897
OPENEYE_Name	2,4,6-tribromo-3-methyl-phenol
SMILES	c1c(c(c(c(c1Br)O)Br)C)Br
Canonical_SMILES	Cc1c(Br)cc(c(c1Br)O)Br
InChI	1/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
InChI_3D	1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
AuxInfo	1/0/N:7,1,2,4,5,6,3,9,10,11,8/rA:16nCCCCCCCOBrBrBrHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;s4;s5;s6;s1;s7;s7;s7;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;
Duplicates	DB13513
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13513.sdf