CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181546 (97066)

Formula C₂₂H₂₈O₄

MW 356.46

InChIKey MAIBJLULESJFCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.8426

PSA 36.92

MR 105.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.14528

PM7_Total_Energy_ev -4259.85276

PM7_Electronic_Energy_ev -34738.85441

PM7_Dipole_Debye 2.55513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 398.76

PM7_COSMO_Volue_cubic_ang 467.98

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 1.9956067491563554

OPENEYE_Name 1,2,3-trimethoxy-5-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzene

SMILES c1cc(ccc1CCc2cc(c(c(c2)OC)OC)OC)OCC=C(C)C

Canonical_SMILES COc1cc(CCc2ccc(cc2)OCC=C(C)C)cc(c1OC)OC

InChI 1/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3

InChI_3D 1S/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3

AuxInfo 1/0/N:15,16,17,18,19,20,21,1,2,3,4,13,22,5,6,14,7,8,9,10,11,12,23,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(14,15)(20,21)(23,24)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;d13;s14;s14;;;;s7;s8s20;s13;s10s17;s11s18;s12s19;s9s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.4975,0;-.8675,-3.4975,0;;0,-3,0;0,2.0104,0;.8675,-4.5027,0;-.8675,-4.5027,0;0,-5.0104,0;-1.7321,4.0104,0;-2.5981,3.5104,0;-3.4641,4.0104,0;-2.5981,2.5104,0;2.5995,-4.4976,0;-2.5995,-4.4976,0;.866,-6.5104,0;0,-1,0;0,-2,0;-.866,3.5104,0;1.735,-5.0001,0;-1.735,-5.0001,0;0,-6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.7321,4.5104,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;.616,-6.9434,0;1.116,-6.0774,0;1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI181546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.sdf

Formula	C₂₂H₂₈O₄
MW	356.46
InChIKey	MAIBJLULESJFCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.8426
PSA	36.92
MR	105.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.14528
PM7_Total_Energy_ev	-4259.85276
PM7_Electronic_Energy_ev	-34738.85441
PM7_Dipole_Debye	2.55513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	398.76
PM7_COSMO_Volue_cubic_ang	467.98
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	1.9956067491563554
OPENEYE_Name	1,2,3-trimethoxy-5-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]benzene
SMILES	c1cc(ccc1CCc2cc(c(c(c2)OC)OC)OC)OCC=C(C)C
Canonical_SMILES	COc1cc(CCc2ccc(cc2)OCC=C(C)C)cc(c1OC)OC
InChI	1/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3
InChI_3D	1S/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3
AuxInfo	1/0/N:15,16,17,18,19,20,21,1,2,3,4,13,22,5,6,14,7,8,9,10,11,12,23,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(14,15)(20,21)(23,24)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;d13;s14;s14;;;;s7;s8s20;s13;s10s17;s11s18;s12s19;s9s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.4975,0;-.8675,-3.4975,0;;0,-3,0;0,2.0104,0;.8675,-4.5027,0;-.8675,-4.5027,0;0,-5.0104,0;-1.7321,4.0104,0;-2.5981,3.5104,0;-3.4641,4.0104,0;-2.5981,2.5104,0;2.5995,-4.4976,0;-2.5995,-4.4976,0;.866,-6.5104,0;0,-1,0;0,-2,0;-.866,3.5104,0;1.735,-5.0001,0;-1.735,-5.0001,0;0,-6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.7321,4.5104,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;.616,-6.9434,0;1.116,-6.0774,0;1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI181546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181546.sdf