CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33218 (10545)

Formula C₁₅H₁₃Br₃O₂

MW 464.98

InChIKey WYBOEVJIVYIEJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.7112

PSA 40.46

MR 92.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.35689

PM7_Total_Energy_ev -3275.35269

PM7_Electronic_Energy_ev -22561.33969

PM7_Dipole_Debye 4.86878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 326.8

PM7_COSMO_Volue_cubic_ang 375.12

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.908173727817605

OPENEYE_Name 2,6-dibromo-4-[1-(3-bromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

SMILES c1cc(c(cc1C(c2cc(c(c(c2)Br)O)Br)(C)C)Br)O

Canonical_SMILES Oc1ccc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C

InChI 1/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

InChI_3D 1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,10,11,12,8,9,15,18,19,20,16,17/E:(1,2)(6,7)(11,12)(17,18)/rA:33nCCCCCCCCCCCCCCCOOBrBrBrHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;;s3d8;s4d9;d5s9;;;s6s7s13s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.2471,-1.881,0;4.1191,-.3809,0;.8675,.4975,0;3.2471,-.881,0;-.8675,1.5027,0;4.9822,-1.8859,0;0,2.0104,0;4.1102,-2.386,0;4.991,-.8808,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;5.8453,-2.391,0;0,3.0104,0;4.1059,-3.386,0;5.8585,-.3834,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8133,-2.1297,0;4.119,.1191,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-2.1673,1.7489,0;6.2797,-2.1435,0;

Duplicates ChEBI33218

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.sdf

Formula	C₁₅H₁₃Br₃O₂
MW	464.98
InChIKey	WYBOEVJIVYIEJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.7112
PSA	40.46
MR	92.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.35689
PM7_Total_Energy_ev	-3275.35269
PM7_Electronic_Energy_ev	-22561.33969
PM7_Dipole_Debye	4.86878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	326.8
PM7_COSMO_Volue_cubic_ang	375.12
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.908173727817605
OPENEYE_Name	2,6-dibromo-4-[1-(3-bromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(c(cc1C(c2cc(c(c(c2)Br)O)Br)(C)C)Br)O
Canonical_SMILES	Oc1ccc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C
InChI	1/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3
InChI_3D	1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,10,11,12,8,9,15,18,19,20,16,17/E:(1,2)(6,7)(11,12)(17,18)/rA:33nCCCCCCCCCCCCCCCOOBrBrBrHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;;s3d8;s4d9;d5s9;;;s6s7s13s14;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.2471,-1.881,0;4.1191,-.3809,0;.8675,.4975,0;3.2471,-.881,0;-.8675,1.5027,0;4.9822,-1.8859,0;0,2.0104,0;4.1102,-2.386,0;4.991,-.8808,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;5.8453,-2.391,0;0,3.0104,0;4.1059,-3.386,0;5.8585,-.3834,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8133,-2.1297,0;4.119,.1191,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-2.1673,1.7489,0;6.2797,-2.1435,0;
Duplicates	ChEBI33218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33218.sdf