CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33219 (10546)

Formula C₁₅H₁₄Br₂O₂

MW 386.08

InChIKey CKNCVRMXCLUOJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

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 0

XLogP3 0

XLogP 4.64

logP 4.9487

PSA 40.46

MR 84.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.88605

PM7_Total_Energy_ev -3066.54604

PM7_Electronic_Energy_ev -20771.1417

PM7_Dipole_Debye 4.45096

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 305.61

PM7_COSMO_Volue_cubic_ang 348.9

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.5851846558426708

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

SMILES c1cc(c(cc1C(c2ccc(c(c2)Br)O)(C)C)Br)O

Canonical_SMILES Oc1ccc(cc1Br)C(c1ccc(c(c1)Br)O)(C)C

InChI 1/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

InChI_3D 1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,11,12,9,10,15,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:33nCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7s8s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;4.1146,-.3835,0;-.8675,.4975,0;4.9821,-.881,0;.8675,1.5027,0;3.2471,-1.8862,0;.8675,.4975,0;3.2471,-.881,0;-.8675,1.5027,0;4.9821,-1.8862,0;0,2.0104,0;4.1146,-2.3939,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;5.8496,-2.3836,0;0,3.0104,0;4.1146,-3.3939,0;0,-.5,0;4.1146,.1165,0;-1.3001,.2469,0;5.4147,-.6303,0;1.3012,1.7514,0;2.8133,-2.1349,0;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;6.2818,-2.1323,0;

Duplicates ChEBI33219

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.sdf

Formula	C₁₅H₁₄Br₂O₂
MW	386.08
InChIKey	CKNCVRMXCLUOJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
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	0
XLogP3	0
XLogP	4.64
logP	4.9487
PSA	40.46
MR	84.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.88605
PM7_Total_Energy_ev	-3066.54604
PM7_Electronic_Energy_ev	-20771.1417
PM7_Dipole_Debye	4.45096
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	305.61
PM7_COSMO_Volue_cubic_ang	348.9
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.5851846558426708
OPENEYE_Name	2-bromo-4-[1-(3-bromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(c(cc1C(c2ccc(c(c2)Br)O)(C)C)Br)O
Canonical_SMILES	Oc1ccc(cc1Br)C(c1ccc(c(c1)Br)O)(C)C
InChI	1/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3
InChI_3D	1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,11,12,9,10,15,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:33nCCCCCCCCCCCCCCCOOBrBrHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7s8s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;4.1146,-.3835,0;-.8675,.4975,0;4.9821,-.881,0;.8675,1.5027,0;3.2471,-1.8862,0;.8675,.4975,0;3.2471,-.881,0;-.8675,1.5027,0;4.9821,-1.8862,0;0,2.0104,0;4.1146,-2.3939,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.735,2.0001,0;5.8496,-2.3836,0;0,3.0104,0;4.1146,-3.3939,0;0,-.5,0;4.1146,.1165,0;-1.3001,.2469,0;5.4147,-.6303,0;1.3012,1.7514,0;2.8133,-2.1349,0;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;6.2818,-2.1323,0;
Duplicates	ChEBI33219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33219.sdf