CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34717 (11196)

Formula C₁₆H₁₆O₂

MW 240.3

InChIKey XPINIPXARSNZDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

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 2.9

logP 4.0484

PSA 40.46

MR 75.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.38083

PM7_Total_Energy_ev -2771.65938

PM7_Electronic_Energy_ev -18035.1553

PM7_Dipole_Debye 2.52396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 274.23

PM7_COSMO_Volue_cubic_ang 307.61

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.263

OPENEYE_Name 4-[(~{E})-2-(4-hydroxyphenyl)-1-methyl-prop-1-enyl]phenol

SMILES c1cc(ccc1C(=C(c2ccc(cc2)O)C)C)O

Canonical_SMILES C/C(=C(c1ccc(cc1)O)/C)/c1ccc(cc1)O

InChI 1/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3

InChI_3D 1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.7321,-1,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;-.433,3.2604,0;-.433,-6.5104,0;

Duplicates ChEBI34717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.sdf

Formula	C₁₆H₁₆O₂
MW	240.3
InChIKey	XPINIPXARSNZDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
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	2.9
logP	4.0484
PSA	40.46
MR	75.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.38083
PM7_Total_Energy_ev	-2771.65938
PM7_Electronic_Energy_ev	-18035.1553
PM7_Dipole_Debye	2.52396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	274.23
PM7_COSMO_Volue_cubic_ang	307.61
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.263
OPENEYE_Name	4-[(~{E})-2-(4-hydroxyphenyl)-1-methyl-prop-1-enyl]phenol
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)O)C)C)O
Canonical_SMILES	C/C(=C(c1ccc(cc1)O)/C)/c1ccc(cc1)O
InChI	1/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3
InChI_3D	1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.7321,-1,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;-.433,3.2604,0;-.433,-6.5104,0;
Duplicates	ChEBI34717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34717.sdf