CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33220 (10547)

Formula C₁₅H₁₅BrO₂

MW 307.19

InChIKey VENULINRALIKKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

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 3.85

logP 4.1862

PSA 40.46

MR 77.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.5607

PM7_Total_Energy_ev -2857.7043

PM7_Electronic_Energy_ev -19014.27002

PM7_Dipole_Debye 3.61388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 282.14

PM7_COSMO_Volue_cubic_ang 319.56

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.5091326623970724

OPENEYE_Name 2-bromo-4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol

SMILES c1cc(ccc1C(c2ccc(c(c2)Br)O)(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(c1ccc(c(c1)Br)O)(C)C

InChI 1/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

InChI_3D 1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,12,11,15,18,16,17/E:(1,2)(3,4)(6,7)/rA:33nCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s8s9s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-3.2513,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-4.2513,0;-.8698,-3.2539,0;;0,-2.75,0;0,2.0104,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;.0043,-5.7551,0;-1.7396,-4.7603,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-3.0006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.4384,-6.0032,0;

Duplicates ChEBI33220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.sdf

Formula	C₁₅H₁₅BrO₂
MW	307.19
InChIKey	VENULINRALIKKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
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	3.85
logP	4.1862
PSA	40.46
MR	77.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.5607
PM7_Total_Energy_ev	-2857.7043
PM7_Electronic_Energy_ev	-19014.27002
PM7_Dipole_Debye	3.61388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	282.14
PM7_COSMO_Volue_cubic_ang	319.56
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.5091326623970724
OPENEYE_Name	2-bromo-4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(c(c2)Br)O)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(c1ccc(c(c1)Br)O)(C)C
InChI	1/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
InChI_3D	1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,12,11,15,18,16,17/E:(1,2)(3,4)(6,7)/rA:33nCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s8s9s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-3.2513,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-4.2513,0;-.8698,-3.2539,0;;0,-2.75,0;0,2.0104,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;.0043,-5.7551,0;-1.7396,-4.7603,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-3.0006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.4384,-6.0032,0;
Duplicates	ChEBI33220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33220.sdf