CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182778_s0 (97751)

Formula C₂₂H₂₈O₆

MW 388.46

InChIKey CZVGIALASULOAU-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 11

Unbranched_Chain 4

Chiral_Centers 1

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 4.13

logP 3.7365

PSA 66.38

MR 109.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.04059

PM7_Total_Energy_ev -4849.64082

PM7_Electronic_Energy_ev -40436.7532

PM7_Dipole_Debye 1.36313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 411.78

PM7_COSMO_Volue_cubic_ang 483.65

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.373743973788907

OPENEYE_Name (~{E})-3-[3-methoxy-4-[(1~{R})-1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy]phenyl]prop-2-en-1-ol

SMILES c1cc(c(cc1C=CCO)OC)OC(C)Cc2cc(c(c(c2)OC)OC)OC

Canonical_SMILES OC/C=C/c1ccc(c(c1)OC)O[C@@H](Cc1cc(OC)c(c(c1)OC)OC)C

InChI 1/C22H28O6/c1-15(11-17-13-20(25-3)22(27-5)21(14-17)26-4)28-18-9-8-16(7-6-10-23)12-19(18)24-2/h6-9,12-15,23H,10-11H2,1-5H3

InChI_3D 1S/C22H28O6/c1-15(11-17-13-20(25-3)22(27-5)21(14-17)26-4)28-18-9-8-16(7-6-10-23)12-19(18)24-2/h6-9,12-15,23H,10-11H2,1-5H3/b7-6+/t15-/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,14,13,1,2,21,20,3,4,5,22,6,7,8,9,10,11,12,23,24,25,26,27,28/E:(3,4)(13,14)(20,21)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;w13;;;;;;s7;s14;s15s20;s21;s9s16;s10s17;s11s18;s12s19;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;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.238,3.8603,0;-4.2329,2.1253,0;.8675,.4975,0;-3.7379,2.9942,0;-.8675,1.5027,0;0,2.0104,0;-5.2432,3.8573,0;-5.2381,2.1223,0;-5.7483,2.9883,0;1.7328,-.0038,0;2.5995,.495,0;-1.7409,4.0001,0;.866,3.5104,0;-5.2432,5.5894,0;-6.7329,1.2474,0;-7.2509,3.8499,0;-2.7379,2.9972,0;3.4648,-.0063,0;-1.7379,3.0001,0;4.3301,-.5075,0;0,3.0104,0;-5.7432,4.7233,0;-5.733,1.2533,0;-6.7483,2.9854,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.9886,4.2937,0;-3.981,1.6934,0;1.7321,-.5038,0;2.6003,.995,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-1.7424,4.5001,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.8102,5.3394,0;-5.6762,5.8394,0;-4.9932,6.0224,0;-6.7359,1.7474,0;-6.73,.7475,0;-7.2329,1.2445,0;-6.8186,4.1012,0;-7.6832,3.5986,0;-7.5022,4.2822,0;-2.7394,3.4972,0;-2.7365,2.4972,0;3.7155,.4264,0;3.2142,-.4389,0;-1.2379,3.0016,0;4.7635,-.2582,0;

Duplicates ChEBI182778_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.sdf

Formula	C₂₂H₂₈O₆
MW	388.46
InChIKey	CZVGIALASULOAU-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	11
Unbranched_Chain	4
Chiral_Centers	1
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	4.13
logP	3.7365
PSA	66.38
MR	109.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.04059
PM7_Total_Energy_ev	-4849.64082
PM7_Electronic_Energy_ev	-40436.7532
PM7_Dipole_Debye	1.36313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	411.78
PM7_COSMO_Volue_cubic_ang	483.65
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.373743973788907
OPENEYE_Name	(~{E})-3-[3-methoxy-4-[(1~{R})-1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy]phenyl]prop-2-en-1-ol
SMILES	c1cc(c(cc1C=CCO)OC)OC(C)Cc2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	OC/C=C/c1ccc(c(c1)OC)O[C@@H](Cc1cc(OC)c(c(c1)OC)OC)C
InChI	1/C22H28O6/c1-15(11-17-13-20(25-3)22(27-5)21(14-17)26-4)28-18-9-8-16(7-6-10-23)12-19(18)24-2/h6-9,12-15,23H,10-11H2,1-5H3
InChI_3D	1S/C22H28O6/c1-15(11-17-13-20(25-3)22(27-5)21(14-17)26-4)28-18-9-8-16(7-6-10-23)12-19(18)24-2/h6-9,12-15,23H,10-11H2,1-5H3/b7-6+/t15-/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,14,13,1,2,21,20,3,4,5,22,6,7,8,9,10,11,12,23,24,25,26,27,28/E:(3,4)(13,14)(20,21)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s6;w13;;;;;;s7;s14;s15s20;s21;s9s16;s10s17;s11s18;s12s19;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;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.238,3.8603,0;-4.2329,2.1253,0;.8675,.4975,0;-3.7379,2.9942,0;-.8675,1.5027,0;0,2.0104,0;-5.2432,3.8573,0;-5.2381,2.1223,0;-5.7483,2.9883,0;1.7328,-.0038,0;2.5995,.495,0;-1.7409,4.0001,0;.866,3.5104,0;-5.2432,5.5894,0;-6.7329,1.2474,0;-7.2509,3.8499,0;-2.7379,2.9972,0;3.4648,-.0063,0;-1.7379,3.0001,0;4.3301,-.5075,0;0,3.0104,0;-5.7432,4.7233,0;-5.733,1.2533,0;-6.7483,2.9854,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.9886,4.2937,0;-3.981,1.6934,0;1.7321,-.5038,0;2.6003,.995,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-1.7424,4.5001,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.8102,5.3394,0;-5.6762,5.8394,0;-4.9932,6.0224,0;-6.7359,1.7474,0;-6.73,.7475,0;-7.2329,1.2445,0;-6.8186,4.1012,0;-7.6832,3.5986,0;-7.5022,4.2822,0;-2.7394,3.4972,0;-2.7365,2.4972,0;3.7155,.4264,0;3.2142,-.4389,0;-1.2379,3.0016,0;4.7635,-.2582,0;
Duplicates	ChEBI182778_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182778_s0.sdf