CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10117 (4662)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey DUMQPTRUYCCSEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.3332

PSA 58.92

MR 75.4016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.3711

PM7_Total_Energy_ev -3319.87253

PM7_Electronic_Energy_ev -22932.0777

PM7_Dipole_Debye 2.93776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 314.14

PM7_COSMO_Volue_cubic_ang 340.08

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.037448047183655

OPENEYE_Name [2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol

SMILES c1c(c(c(c(c1OCC=C(C)C)C)OC)CO)CO

Canonical_SMILES COc1c(C)c(OCC=C(C)C)cc(c1CO)CO

InChI 1/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3

InChI_3D 1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,7,15,1,13,14,8,4,2,3,5,6,16,17,18,19/E:(1,2)/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;d7;s4;s8;s8;;s2;s3;s7;s13;s14;s6s12;s5s15;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7299,-2.0038,0;2.5952,-2.505,0;2.3856,2.3732,0;2.5937,-3.505,0;3.4619,-2.0063,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-2.5981,-.505,0;-3.2531,2.8707,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;1.2965,-2.2531,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;3.7113,-2.4396,0;3.2126,-1.5729,0;3.8953,-1.7569,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;2.2313,-1.0045,0;1.2313,-1.003,0;-2.5974,-1.005,0;-3.6854,2.6194,0;

Duplicates ChEBI10117

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	DUMQPTRUYCCSEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.3332
PSA	58.92
MR	75.4016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.3711
PM7_Total_Energy_ev	-3319.87253
PM7_Electronic_Energy_ev	-22932.0777
PM7_Dipole_Debye	2.93776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	314.14
PM7_COSMO_Volue_cubic_ang	340.08
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.037448047183655
OPENEYE_Name	[2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanol
SMILES	c1c(c(c(c(c1OCC=C(C)C)C)OC)CO)CO
Canonical_SMILES	COc1c(C)c(OCC=C(C)C)cc(c1CO)CO
InChI	1/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3
InChI_3D	1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,7,15,1,13,14,8,4,2,3,5,6,16,17,18,19/E:(1,2)/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;d7;s4;s8;s8;;s2;s3;s7;s13;s14;s6s12;s5s15;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7299,-2.0038,0;2.5952,-2.505,0;2.3856,2.3732,0;2.5937,-3.505,0;3.4619,-2.0063,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-2.5981,-.505,0;-3.2531,2.8707,0;0,3.0104,0;1.7328,-.0038,0;0,-.5,0;1.2965,-2.2531,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;3.7113,-2.4396,0;3.2126,-1.5729,0;3.8953,-1.7569,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;2.2313,-1.0045,0;1.2313,-1.003,0;-2.5974,-1.005,0;-3.6854,2.6194,0;
Duplicates	ChEBI10117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10117.sdf