CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10137 (4676)

Formula C₁₇H₂₆O₃

MW 278.39

InChIKey CZNLTCTYLMYLHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.263

PSA 46.53

MR 83.386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.96428

PM7_Total_Energy_ev -3325.53247

PM7_Electronic_Energy_ev -22500.346

PM7_Dipole_Debye 2.52399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 357.27

PM7_COSMO_Volue_cubic_ang 373.94

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.1640167286245355

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

SMILES c1cc(c(cc1CCC(=O)CCCCCCC)OC)O

Canonical_SMILES CCCCCCCC(=O)CCc1ccc(c(c1)OC)O

InChI 1/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

InChI_3D 1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

AuxInfo 1/0/N:8,9,13,15,17,16,14,12,10,1,11,2,3,4,7,5,6,18,19,20/rA:46nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s12;s13;s14;s15s16;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;9.5306,2.4849,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;8.6639,1.9862,0;5.1969,-.0088,0;7.7971,1.4874,0;6.0636,.49,0;6.9304,.9887,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.2813,2.9183,0;9.78,2.0516,0;9.964,2.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;8.9133,1.5528,0;8.4145,2.4196,0;4.9475,.4246,0;5.4463,-.4422,0;8.0465,1.0541,0;7.5478,1.9208,0;5.8143,.9233,0;6.313,.0566,0;7.1798,.5553,0;6.681,1.4221,0;-2.1673,1.7489,0;

Duplicates ChEBI10137

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.sdf

Formula	C₁₇H₂₆O₃
MW	278.39
InChIKey	CZNLTCTYLMYLHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.263
PSA	46.53
MR	83.386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.96428
PM7_Total_Energy_ev	-3325.53247
PM7_Electronic_Energy_ev	-22500.346
PM7_Dipole_Debye	2.52399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	357.27
PM7_COSMO_Volue_cubic_ang	373.94
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.1640167286245355
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)decan-3-one
SMILES	c1cc(c(cc1CCC(=O)CCCCCCC)OC)O
Canonical_SMILES	CCCCCCCC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
InChI_3D	1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
AuxInfo	1/0/N:8,9,13,15,17,16,14,12,10,1,11,2,3,4,7,5,6,18,19,20/rA:46nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s12;s13;s14;s15s16;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;9.5306,2.4849,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;8.6639,1.9862,0;5.1969,-.0088,0;7.7971,1.4874,0;6.0636,.49,0;6.9304,.9887,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.2813,2.9183,0;9.78,2.0516,0;9.964,2.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;8.9133,1.5528,0;8.4145,2.4196,0;4.9475,.4246,0;5.4463,-.4422,0;8.0465,1.0541,0;7.5478,1.9208,0;5.8143,.9233,0;6.313,.0566,0;7.1798,.5553,0;6.681,1.4221,0;-2.1673,1.7489,0;
Duplicates	ChEBI10137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10137.sdf