CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29486 (8681)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey OEBIVOHKFYSBPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.7579

PSA 29.46

MR 63.5488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.13642

PM7_Total_Energy_ev -2498.25032

PM7_Electronic_Energy_ev -14814.32633

PM7_Dipole_Debye 0.93791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 260.92

PM7_COSMO_Volue_cubic_ang 267.41

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.249069822384151

OPENEYE_Name (4-benzyloxyphenyl)methanol

SMILES c1ccc(cc1)COc2ccc(cc2)CO

Canonical_SMILES OCc1ccc(cc1)OCc1ccccc1

InChI 1/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2

InChI_3D 1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,11,10,12,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.3391,7.0156,0;

Duplicates ChEBI29486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	OEBIVOHKFYSBPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.7579
PSA	29.46
MR	63.5488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.13642
PM7_Total_Energy_ev	-2498.25032
PM7_Electronic_Energy_ev	-14814.32633
PM7_Dipole_Debye	0.93791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	260.92
PM7_COSMO_Volue_cubic_ang	267.41
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.249069822384151
OPENEYE_Name	(4-benzyloxyphenyl)methanol
SMILES	c1ccc(cc1)COc2ccc(cc2)CO
Canonical_SMILES	OCc1ccc(cc1)OCc1ccccc1
InChI	1/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChI_3D	1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,11,10,12,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s11;s10;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.3391,7.0156,0;
Duplicates	ChEBI29486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29486.sdf