CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9365 (4249)

Formula C₂₂H₂₈O₆

MW 388.46

InChIKey LNEPYGTUEWFPKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.255

PSA 66.38

MR 109.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.45125

PM7_Total_Energy_ev -4849.82146

PM7_Electronic_Energy_ev -43798.7432

PM7_Dipole_Debye 2.41645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 373.09

PM7_COSMO_Volue_cubic_ang 487.48

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.170135299625468

OPENEYE_Name (1~{R},2~{R})-2-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

SMILES c1cc(c(cc1C=CC)OC)OC(C)C(c2cc(c(c(c2)OC)OC)OC)O

Canonical_SMILES C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C

InChI 1/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3

InChI_3D 1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,20,14,13,1,2,3,4,5,22,6,7,8,9,10,11,21,12,23,24,25,26,27,28/E:(4,5)(12,13)(19,20)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;w13;s14;;;;;;s7;s16s21;s21;s9s17;s10s18;s11s19;s12s20;s8s22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;-1.5307,6.6233,0;-3.2656,6.6181,0;.8675,.4975,0;-2.3967,6.1232,0;-.8675,1.5027,0;0,2.0104,0;-1.5336,7.6285,0;-3.2686,7.6233,0;-2.4026,8.1336,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-3.3886,3.3703,0;.866,3.5104,0;.1984,7.6285,0;-4.1435,9.1182,0;-1.541,9.6361,0;-2.3915,4.3732,0;-2.3886,3.3732,0;-1.3915,4.3762,0;0,3.0104,0;-.6676,8.1285,0;-4.1376,8.1182,0;-2.4056,9.1336,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.0973,6.3739,0;-3.6976,6.3662,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.0516,7.1954,0;.4484,8.0615,0;.6314,7.3785,0;-3.6435,9.1212,0;-4.6435,9.1153,0;-4.1464,9.6182,0;-1.2897,9.2039,0;-1.7923,10.0684,0;-1.1087,9.8874,0;-2.8915,4.3717,0;-1.8886,3.3747,0;-1.1428,4.8099,0;

Duplicates ChEBI9365

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.sdf

Formula	C₂₂H₂₈O₆
MW	388.46
InChIKey	LNEPYGTUEWFPKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.255
PSA	66.38
MR	109.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.45125
PM7_Total_Energy_ev	-4849.82146
PM7_Electronic_Energy_ev	-43798.7432
PM7_Dipole_Debye	2.41645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	373.09
PM7_COSMO_Volue_cubic_ang	487.48
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.170135299625468
OPENEYE_Name	(1~{R},2~{R})-2-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
SMILES	c1cc(c(cc1C=CC)OC)OC(C)C(c2cc(c(c(c2)OC)OC)OC)O
Canonical_SMILES	C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C
InChI	1/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3
InChI_3D	1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,20,14,13,1,2,3,4,5,22,6,7,8,9,10,11,21,12,23,24,25,26,27,28/E:(4,5)(12,13)(19,20)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;w13;s14;;;;;;s7;s16s21;s21;s9s17;s10s18;s11s19;s12s20;s8s22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;-1.5307,6.6233,0;-3.2656,6.6181,0;.8675,.4975,0;-2.3967,6.1232,0;-.8675,1.5027,0;0,2.0104,0;-1.5336,7.6285,0;-3.2686,7.6233,0;-2.4026,8.1336,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-3.3886,3.3703,0;.866,3.5104,0;.1984,7.6285,0;-4.1435,9.1182,0;-1.541,9.6361,0;-2.3915,4.3732,0;-2.3886,3.3732,0;-1.3915,4.3762,0;0,3.0104,0;-.6676,8.1285,0;-4.1376,8.1182,0;-2.4056,9.1336,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.0973,6.3739,0;-3.6976,6.3662,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.0516,7.1954,0;.4484,8.0615,0;.6314,7.3785,0;-3.6435,9.1212,0;-4.6435,9.1153,0;-4.1464,9.6182,0;-1.2897,9.2039,0;-1.7923,10.0684,0;-1.1087,9.8874,0;-2.8915,4.3717,0;-1.8886,3.3747,0;-1.1428,4.8099,0;
Duplicates	ChEBI9365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9365.sdf