CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10138 (4677)

Formula C₁₇H₂₄O₃

MW 276.37

InChIKey OQWKEEOHDMUXEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

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 3.77

logP 4.039

PSA 46.53

MR 82.912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.27561

PM7_Total_Energy_ev -3297.78066

PM7_Electronic_Energy_ev -24866.74909

PM7_Dipole_Debye 2.64159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 304.82

PM7_COSMO_Volue_cubic_ang 384.75

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.3135

PM7_Electronigativity_ev 4.3135

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.1897472343179945

OPENEYE_Name (~{E})-1-(4-hydroxy-3-methoxy-phenyl)dec-4-en-3-one

SMILES c1cc(c(cc1CCC(=O)C=CCCCCC)OC)O

Canonical_SMILES CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O

InChI 1/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3

InChI_3D 1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+

AuxInfo 1/0/N:10,11,15,17,16,13,8,7,12,1,14,2,3,4,9,5,6,18,19,20/rA:44nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s8;s9s12;s10;s13;s15s16;d9;s5;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;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;3.4619,-2.0063,0;4.3272,-2.5075,0;3.4634,-1.0063,0;4.32,-7.5075,0;.866,3.5104,0;1.7328,-.0038,0;4.3258,-3.5075,0;2.5981,-.505,0;4.3214,-6.5075,0;4.3243,-4.5075,0;4.3229,-5.5075,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;4.7606,-2.2581,0;3.82,-7.5068,0;4.82,-7.5082,0;4.3193,-8.0075,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;3.8258,-3.5068,0;4.8258,-3.5082,0;2.8487,-.0724,0;2.3475,-.9377,0;4.8214,-6.5082,0;3.8214,-6.5068,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.8229,-5.5082,0;3.8229,-5.5068,0;-2.1673,1.7489,0;

Duplicates ChEBI10138

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.sdf

Formula	C₁₇H₂₄O₃
MW	276.37
InChIKey	OQWKEEOHDMUXEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
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	3.77
logP	4.039
PSA	46.53
MR	82.912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.27561
PM7_Total_Energy_ev	-3297.78066
PM7_Electronic_Energy_ev	-24866.74909
PM7_Dipole_Debye	2.64159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	304.82
PM7_COSMO_Volue_cubic_ang	384.75
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.3135
PM7_Electronigativity_ev	4.3135
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.1897472343179945
OPENEYE_Name	(~{E})-1-(4-hydroxy-3-methoxy-phenyl)dec-4-en-3-one
SMILES	c1cc(c(cc1CCC(=O)C=CCCCCC)OC)O
Canonical_SMILES	CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
InChI	1/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
InChI_3D	1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
AuxInfo	1/0/N:10,11,15,17,16,13,8,7,12,1,14,2,3,4,9,5,6,18,19,20/rA:44nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;s7;;;s4;s8;s9s12;s10;s13;s15s16;d9;s5;s6s11;s1;s2;s3;s7;s8;s10;s10;s10;s11;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;3.4619,-2.0063,0;4.3272,-2.5075,0;3.4634,-1.0063,0;4.32,-7.5075,0;.866,3.5104,0;1.7328,-.0038,0;4.3258,-3.5075,0;2.5981,-.505,0;4.3214,-6.5075,0;4.3243,-4.5075,0;4.3229,-5.5075,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0286,-2.2556,0;4.7606,-2.2581,0;3.82,-7.5068,0;4.82,-7.5082,0;4.3193,-8.0075,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;3.8258,-3.5068,0;4.8258,-3.5082,0;2.8487,-.0724,0;2.3475,-.9377,0;4.8214,-6.5082,0;3.8214,-6.5068,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.8229,-5.5082,0;3.8229,-5.5068,0;-2.1673,1.7489,0;
Duplicates	ChEBI10138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10138.sdf