CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193510 (106840)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey JIXANMHWZBXIDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 3.011

PSA 80.92

MR 80.9538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.82417

PM7_Total_Energy_ev -3443.354

PM7_Electronic_Energy_ev -25198.25376

PM7_Dipole_Debye 3.40314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 295.44

PM7_COSMO_Volue_cubic_ang 359.39

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 1.926033224043716

OPENEYE_Name 2-[(2~{E},6~{E})-8-hydroxy-3,7-dimethyl-octa-2,6-dienyl]benzene-1,3,5-triol

SMILES c1c(cc(c(c1O)CC=C(C)CCC=C(C)CO)O)O

Canonical_SMILES OC/C(=C/CC/C(=C/Cc1c(O)cc(cc1O)O)/C)/C

InChI 1/C16H22O4/c1-11(4-3-5-12(2)10-17)6-7-14-15(19)8-13(18)9-16(14)20/h5-6,8-9,17-20H,3-4,7,10H2,1-2H3

InChI_3D 1S/C16H22O4/c1-11(4-3-5-12(2)10-17)6-7-14-15(19)8-13(18)9-16(14)20/h5-6,8-9,17-20H,3-4,7,10H2,1-2H3/b11-6+,12-5+

AuxInfo 1/0/N:11,12,14,15,8,7,13,1,2,16,9,10,4,3,5,6,20,17,18,19/E:(8,9)(15,16)(19,20)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;s9;s10;s3s7;s8;s9s14;s10;s4;s5;s6;s16;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;3.467,1.995,0;6.0725,4.4874,0;3.4641,.995,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;7.8075,5.4822,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;6.6913,5.4185,0;7.1887,4.5511,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;7.8089,5.9822,0;

Duplicates ChEBI193510

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	JIXANMHWZBXIDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	3.011
PSA	80.92
MR	80.9538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.82417
PM7_Total_Energy_ev	-3443.354
PM7_Electronic_Energy_ev	-25198.25376
PM7_Dipole_Debye	3.40314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	295.44
PM7_COSMO_Volue_cubic_ang	359.39
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	1.926033224043716
OPENEYE_Name	2-[(2~{E},6~{E})-8-hydroxy-3,7-dimethyl-octa-2,6-dienyl]benzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)CC=C(C)CCC=C(C)CO)O)O
Canonical_SMILES	OC/C(=C/CC/C(=C/Cc1c(O)cc(cc1O)O)/C)/C
InChI	1/C16H22O4/c1-11(4-3-5-12(2)10-17)6-7-14-15(19)8-13(18)9-16(14)20/h5-6,8-9,17-20H,3-4,7,10H2,1-2H3
InChI_3D	1S/C16H22O4/c1-11(4-3-5-12(2)10-17)6-7-14-15(19)8-13(18)9-16(14)20/h5-6,8-9,17-20H,3-4,7,10H2,1-2H3/b11-6+,12-5+
AuxInfo	1/0/N:11,12,14,15,8,7,13,1,2,16,9,10,4,3,5,6,20,17,18,19/E:(8,9)(15,16)(19,20)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;s9;s10;s3s7;s8;s9s14;s10;s4;s5;s6;s16;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;3.467,1.995,0;6.0725,4.4874,0;3.4641,.995,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;7.8075,5.4822,0;0,-.5,0;-1.3012,1.7514,0;2.604,2.9976,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;6.6913,5.4185,0;7.1887,4.5511,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;7.8089,5.9822,0;
Duplicates	ChEBI193510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193510.sdf