CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181129 (96804)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey UJQXYSRVSXKEES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.7722

PSA 38.69

MR 97.8008

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.88033

PM7_Total_Energy_ev -3719.02613

PM7_Electronic_Energy_ev -28772.62524

PM7_Dipole_Debye 2.39203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 368.38

PM7_COSMO_Volue_cubic_ang 434.38

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.3722453951970155

OPENEYE_Name (~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]prop-2-en-1-ol

SMILES c1cc(c(cc1C=CCO)OC)OCC=C(C)CCC=C(C)C

Canonical_SMILES OC/C=C/c1ccc(c(c1)OC)OC/C=C(/CCC=C(C)C)C

InChI 1/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3

InChI_3D 1S/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3/b9-6+,17-12+

AuxInfo 1/0/N:13,14,15,16,17,8,9,20,7,1,2,10,18,19,3,11,12,4,5,6,21,22,23/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;d9;w10;s11;s11;s12;;s9;s8;s10;s12s17;s18;s6s16;s5s19;s1;s2;s3;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;-4.3404,4.4925,0;-3.4641,.995,0;-3.4759,4.995,0;-4.3316,1.4925,0;-3.4788,5.995,0;-2.6084,4.4976,0;-5.1961,.9899,0;.866,3.5104,0;-4.3375,3.4925,0;3.4648,-.0063,0;-2.5995,1.4976,0;-4.3345,2.4925,0;4.3301,-.5075,0;0,3.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-4.7742,4.7412,0;-3.4626,.495,0;-3.9788,5.9935,0;-2.9788,5.9965,0;-3.4803,6.495,0;-2.3597,4.9313,0;-2.8571,4.0638,0;-2.1746,4.2489,0;-4.9449,.5577,0;-5.6284,.7386,0;-5.4474,1.4222,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8375,3.4939,0;-4.8375,3.491,0;3.7155,.4264,0;3.2142,-.4389,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.8345,2.491,0;-3.8345,2.494,0;4.7635,-.2582,0;

Duplicates ChEBI181129

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	UJQXYSRVSXKEES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.7722
PSA	38.69
MR	97.8008
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.88033
PM7_Total_Energy_ev	-3719.02613
PM7_Electronic_Energy_ev	-28772.62524
PM7_Dipole_Debye	2.39203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	368.38
PM7_COSMO_Volue_cubic_ang	434.38
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.3722453951970155
OPENEYE_Name	(~{E})-3-[4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]prop-2-en-1-ol
SMILES	c1cc(c(cc1C=CCO)OC)OCC=C(C)CCC=C(C)C
Canonical_SMILES	OC/C=C/c1ccc(c(c1)OC)OC/C=C(/CCC=C(C)C)C
InChI	1/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3
InChI_3D	1S/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3/b9-6+,17-12+
AuxInfo	1/0/N:13,14,15,16,17,8,9,20,7,1,2,10,18,19,3,11,12,4,5,6,21,22,23/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;d9;w10;s11;s11;s12;;s9;s8;s10;s12s17;s18;s6s16;s5s19;s1;s2;s3;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;-4.3404,4.4925,0;-3.4641,.995,0;-3.4759,4.995,0;-4.3316,1.4925,0;-3.4788,5.995,0;-2.6084,4.4976,0;-5.1961,.9899,0;.866,3.5104,0;-4.3375,3.4925,0;3.4648,-.0063,0;-2.5995,1.4976,0;-4.3345,2.4925,0;4.3301,-.5075,0;0,3.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-4.7742,4.7412,0;-3.4626,.495,0;-3.9788,5.9935,0;-2.9788,5.9965,0;-3.4803,6.495,0;-2.3597,4.9313,0;-2.8571,4.0638,0;-2.1746,4.2489,0;-4.9449,.5577,0;-5.6284,.7386,0;-5.4474,1.4222,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.8375,3.4939,0;-4.8375,3.491,0;3.7155,.4264,0;3.2142,-.4389,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.8345,2.491,0;-3.8345,2.494,0;4.7635,-.2582,0;
Duplicates	ChEBI181129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181129.sdf