CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02417 (2687)

Formula C₆H₃Br₃O

MW 330.8

InChIKey BSWWXRFVMJHFBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 10

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 0

XLogP3 0

XLogP 3.47

logP 3.6797

PSA 20.23

MR 51.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.42457

PM7_Total_Energy_ev -1739.51651

PM7_Electronic_Energy_ev -7652.39268

PM7_Dipole_Debye 1.2206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 198.65

PM7_COSMO_Volue_cubic_ang 204.06

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 3.304219644970414

OPENEYE_Name 2,4,6-tribromophenol

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

Canonical_SMILES Brc1cc(Br)c(c(c1)Br)O

InChI 1/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

InChI_3D 1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

AuxInfo 1/0/N:1,2,4,5,6,3,8,9,10,7/E:(1,2)(4,5)(8,9)/rA:13nCCCCCCOBrBrBrHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates DB02417

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.sdf

Formula	C₆H₃Br₃O
MW	330.8
InChIKey	BSWWXRFVMJHFBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	10
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	0
XLogP3	0
XLogP	3.47
logP	3.6797
PSA	20.23
MR	51.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.42457
PM7_Total_Energy_ev	-1739.51651
PM7_Electronic_Energy_ev	-7652.39268
PM7_Dipole_Debye	1.2206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	198.65
PM7_COSMO_Volue_cubic_ang	204.06
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	3.304219644970414
OPENEYE_Name	2,4,6-tribromophenol
SMILES	c1c(cc(c(c1Br)O)Br)Br
Canonical_SMILES	Brc1cc(Br)c(c(c1)Br)O
InChI	1/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChI_3D	1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
AuxInfo	1/0/N:1,2,4,5,6,3,8,9,10,7/E:(1,2)(4,5)(8,9)/rA:13nCCCCCCOBrBrBrHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	DB02417
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02417.sdf