CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191579 (105365)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey WTJRJJFXDZXSLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 5.32

logP 4.8998

PSA 46.53

MR 92.844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.26692

PM7_Total_Energy_ev -3569.97634

PM7_Electronic_Energy_ev -24802.1862

PM7_Dipole_Debye 2.39098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 386.11

PM7_COSMO_Volue_cubic_ang 405.24

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.77242238368467

OPENEYE_Name (1~{E},4~{E})-1-(4-hydroxy-3-methoxy-phenyl)dodeca-1,4-dien-3-one

SMILES c1cc(c(cc1C=CC(=O)C=CCCCCCCC)OC)O

Canonical_SMILES CCCCCCC/C=C/C(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3

InChI_3D 1S/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3/b10-9+,13-11+

AuxInfo 1/0/N:12,13,15,17,19,18,16,14,10,9,7,1,8,2,3,4,11,5,6,20,21,22/rA:48nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;w9;s8s9;;;s10;s12;s14;s15;s16;s17s18;d11;s5;s6s13;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3316,.4925,0;5.1969,-.0088,0;3.4648,-.0063,0;11.2641,3.4824,0;.866,3.5104,0;6.0636,.49,0;10.3974,2.9837,0;6.9304,.9887,0;9.5306,2.4849,0;7.7971,1.4874,0;8.6639,1.9862,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;5.1962,-.5088,0;11.0148,3.9158,0;11.5135,3.049,0;11.6975,3.7318,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8143,.9233,0;6.313,.0566,0;10.6468,2.5503,0;10.148,3.4171,0;6.681,1.4221,0;7.1798,.5553,0;9.78,2.0516,0;9.2813,2.9183,0;7.5478,1.9208,0;8.0465,1.0541,0;8.9133,1.5528,0;8.4145,2.4196,0;-2.1673,1.7489,0;

Duplicates ChEBI191579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	WTJRJJFXDZXSLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	5.32
logP	4.8998
PSA	46.53
MR	92.844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.26692
PM7_Total_Energy_ev	-3569.97634
PM7_Electronic_Energy_ev	-24802.1862
PM7_Dipole_Debye	2.39098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	386.11
PM7_COSMO_Volue_cubic_ang	405.24
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.77242238368467
OPENEYE_Name	(1~{E},4~{E})-1-(4-hydroxy-3-methoxy-phenyl)dodeca-1,4-dien-3-one
SMILES	c1cc(c(cc1C=CC(=O)C=CCCCCCCC)OC)O
Canonical_SMILES	CCCCCCC/C=C/C(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3
InChI_3D	1S/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3/b10-9+,13-11+
AuxInfo	1/0/N:12,13,15,17,19,18,16,14,10,9,7,1,8,2,3,4,11,5,6,20,21,22/rA:48nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;w9;s8s9;;;s10;s12;s14;s15;s16;s17s18;d11;s5;s6s13;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3316,.4925,0;5.1969,-.0088,0;3.4648,-.0063,0;11.2641,3.4824,0;.866,3.5104,0;6.0636,.49,0;10.3974,2.9837,0;6.9304,.9887,0;9.5306,2.4849,0;7.7971,1.4874,0;8.6639,1.9862,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;5.1962,-.5088,0;11.0148,3.9158,0;11.5135,3.049,0;11.6975,3.7318,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8143,.9233,0;6.313,.0566,0;10.6468,2.5503,0;10.148,3.4171,0;6.681,1.4221,0;7.1798,.5553,0;9.78,2.0516,0;9.2813,2.9183,0;7.5478,1.9208,0;8.0465,1.0541,0;8.9133,1.5528,0;8.4145,2.4196,0;-2.1673,1.7489,0;
Duplicates	ChEBI191579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191579.sdf