CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33217 (10544)

Formula C₁₅H₁₂Br₄O₂

MW 543.87

InChIKey VEORPZCZECFIRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

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 2

XLogP3 0

XLogP 6.24

logP 6.4737

PSA 40.46

MR 100.238

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.76643

PM7_Total_Energy_ev -3484.15699

PM7_Electronic_Energy_ev -24400.01984

PM7_Dipole_Debye 1.70418

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 347.97

PM7_COSMO_Volue_cubic_ang 401.98

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 3.0330641872151456

OPENEYE_Name 2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

SMILES c1c(cc(c(c1Br)O)Br)C(c2cc(c(c(c2)Br)O)Br)(C)C

Canonical_SMILES CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C

InChI 1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

InChI_3D 1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,9,10,11,12,7,8,15,18,19,20,21,16,17/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17,18,19)(20,21)/rA:33nCCCCCCCCCCCCCCCOOBrBrBrBrHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s5s6s13s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.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;.8675,.4975,0;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;1.7328,-.0038,0;0,3.0104,0;-4.1059,-3.386,0;-5.8585,-.3834,0;0,-.5,0;-1.3012,1.7514,0;-2.8133,-2.1297,0;-4.119,.1191,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;1.7365,2.5001,0;-6.2797,-2.1435,0;

Duplicates ChEBI33217

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.sdf

Formula	C₁₅H₁₂Br₄O₂
MW	543.87
InChIKey	VEORPZCZECFIRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
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	2
XLogP3	0
XLogP	6.24
logP	6.4737
PSA	40.46
MR	100.238
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.76643
PM7_Total_Energy_ev	-3484.15699
PM7_Electronic_Energy_ev	-24400.01984
PM7_Dipole_Debye	1.70418
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	347.97
PM7_COSMO_Volue_cubic_ang	401.98
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	3.0330641872151456
OPENEYE_Name	2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol
SMILES	c1c(cc(c(c1Br)O)Br)C(c2cc(c(c(c2)Br)O)Br)(C)C
Canonical_SMILES	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
InChI	1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChI_3D	1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,9,10,11,12,7,8,15,18,19,20,21,16,17/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17,18,19)(20,21)/rA:33nCCCCCCCCCCCCCCCOOBrBrBrBrHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s5s6s13s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.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;.8675,.4975,0;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;1.7328,-.0038,0;0,3.0104,0;-4.1059,-3.386,0;-5.8585,-.3834,0;0,-.5,0;-1.3012,1.7514,0;-2.8133,-2.1297,0;-4.119,.1191,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;1.7365,2.5001,0;-6.2797,-2.1435,0;
Duplicates	ChEBI33217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33217.sdf