CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192120 (105781)

Formula C₁₆H₂₂O₃

MW 262.35

InChIKey OBPNDLHORZCWQW-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 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 4.0386

PSA 60.69

MR 79.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.33627

PM7_Total_Energy_ev -3148.33123

PM7_Electronic_Energy_ev -23001.54772

PM7_Dipole_Debye 2.66517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 285.45

PM7_COSMO_Volue_cubic_ang 357.28

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.13954816360601

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

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

Canonical_SMILES C/C(=CCc1c(O)cc(cc1O)O)/CCC=C(C)C

InChI 1/C16H22O3/c1-11(2)5-4-6-12(3)7-8-14-15(18)9-13(17)10-16(14)19/h5,7,9-10,17-19H,4,6,8H2,1-3H3

InChI_3D 1S/C16H22O3/c1-11(2)5-4-6-12(3)7-8-14-15(18)9-13(17)10-16(14)19/h5,7,9-10,17-19H,4,6,8H2,1-3H3/b12-7+

AuxInfo 1/0/N:12,13,11,15,8,16,7,14,1,2,10,9,4,3,5,6,17,18,19/E:(1,2)(9,10)(15,16)(18,19)/rA:41nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;d8;s9;s10;s10;s3s7;s8;s9s15;s4;s5;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/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;6.94,4.9848,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;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;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;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;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI192120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.sdf

Formula	C₁₆H₂₂O₃
MW	262.35
InChIKey	OBPNDLHORZCWQW-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	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	4.0386
PSA	60.69
MR	79.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.33627
PM7_Total_Energy_ev	-3148.33123
PM7_Electronic_Energy_ev	-23001.54772
PM7_Dipole_Debye	2.66517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	285.45
PM7_COSMO_Volue_cubic_ang	357.28
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.13954816360601
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)CC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc(cc1O)O)/CCC=C(C)C
InChI	1/C16H22O3/c1-11(2)5-4-6-12(3)7-8-14-15(18)9-13(17)10-16(14)19/h5,7,9-10,17-19H,4,6,8H2,1-3H3
InChI_3D	1S/C16H22O3/c1-11(2)5-4-6-12(3)7-8-14-15(18)9-13(17)10-16(14)19/h5,7,9-10,17-19H,4,6,8H2,1-3H3/b12-7+
AuxInfo	1/0/N:12,13,11,15,8,16,7,14,1,2,10,9,4,3,5,6,17,18,19/E:(1,2)(9,10)(15,16)(18,19)/rA:41nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;d8;s9;s10;s10;s3s7;s8;s9s15;s4;s5;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/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;6.94,4.9848,0;5.2079,4.9899,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;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;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;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;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI192120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192120.sdf