CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180579 (96385)

Formula C₂₆H₂₇NO₇

MW 465.5

InChIKey VEUGFVRUMOLGFJ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.1196

PSA 117.48

MR 129.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.42713

PM7_Total_Energy_ev -5809.58025

PM7_Electronic_Energy_ev -53008.94953

PM7_Dipole_Debye 1.92066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 439.56

PM7_COSMO_Volue_cubic_ang 567.13

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.539314225248436

OPENEYE_Name (~{Z})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

SMILES c1cc(c(cc1C=C(c2cc(c(c(c2)OC)O)OC)C(=O)NCCc3ccc(cc3)O)OC)O

Canonical_SMILES COc1cc(cc(c1O)OC)/C(=C/c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O

InChI 1/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-

AuxInfo 1/1/N:22,23,24,2,3,1,5,6,4,25,26,19,7,8,9,12,10,11,13,20,14,15,16,17,18,21,27,29,30,31,28,32,33,34/E:(2,3)(4,5)(7,8)(14,15)(23,24)(33,34)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;d8s9;s2d3;s5d6;s4;s7d14;s8;d9;d16s17;s10;s11w19;s20;;;;s12;s25;s21s26;d21;s13;s14;s18;s15s22;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:;6.9246,-2.0088,0;6.0549,-3.5101,0;-.8675,.4975,0;7.7944,-2.5126,0;6.9247,-4.0139,0;.8675,1.5027,0;-.6493,-1.3728,0;.216,-2.8766,0;.8675,.4975,0;.2145,-1.8766,0;6.0593,-2.51,0;7.7989,-3.5178,0;-.8675,1.5027,0;0,2.0104,0;-1.5206,-1.8741,0;-.6553,-3.3779,0;-1.528,-2.8792,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;-3.2526,-1.8665,0;-1.519,-4.8792,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5952,-2.505,0;8.6642,-4.019,0;-1.735,2.0001,0;-3.0448,-3.752,0;0,3.0104,0;-2.3844,-1.3703,0;-.6538,-4.3779,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;-1.3001,.2469,0;8.2271,-2.262,0;6.9225,-4.5139,0;1.3012,1.7514,0;-.6479,-.8728,0;.649,-3.1266,0;2.1662,.2456,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.0045,-2.3006,0;-3.5007,-1.4324,0;-3.6867,-2.1146,0;-1.7697,-4.4466,0;-1.2684,-5.3119,0;-1.9517,-5.1299,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.4641,-.5063,0;9.0976,-3.7696,0;-2.1673,1.7489,0;-3.4774,-3.5014,0;

Duplicates ChEBI180579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.sdf

Formula	C₂₆H₂₇NO₇
MW	465.5
InChIKey	VEUGFVRUMOLGFJ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.1196
PSA	117.48
MR	129.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.42713
PM7_Total_Energy_ev	-5809.58025
PM7_Electronic_Energy_ev	-53008.94953
PM7_Dipole_Debye	1.92066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	439.56
PM7_COSMO_Volue_cubic_ang	567.13
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.539314225248436
OPENEYE_Name	(~{Z})-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILES	c1cc(c(cc1C=C(c2cc(c(c(c2)OC)O)OC)C(=O)NCCc3ccc(cc3)O)OC)O
Canonical_SMILES	COc1cc(cc(c1O)OC)/C(=C/c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O
InChI	1/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-
AuxInfo	1/1/N:22,23,24,2,3,1,5,6,4,25,26,19,7,8,9,12,10,11,13,20,14,15,16,17,18,21,27,29,30,31,28,32,33,34/E:(2,3)(4,5)(7,8)(14,15)(23,24)(33,34)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;d8s9;s2d3;s5d6;s4;s7d14;s8;d9;d16s17;s10;s11w19;s20;;;;s12;s25;s21s26;d21;s13;s14;s18;s15s22;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:;6.9246,-2.0088,0;6.0549,-3.5101,0;-.8675,.4975,0;7.7944,-2.5126,0;6.9247,-4.0139,0;.8675,1.5027,0;-.6493,-1.3728,0;.216,-2.8766,0;.8675,.4975,0;.2145,-1.8766,0;6.0593,-2.51,0;7.7989,-3.5178,0;-.8675,1.5027,0;0,2.0104,0;-1.5206,-1.8741,0;-.6553,-3.3779,0;-1.528,-2.8792,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;.866,3.5104,0;-3.2526,-1.8665,0;-1.519,-4.8792,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5952,-2.505,0;8.6642,-4.019,0;-1.735,2.0001,0;-3.0448,-3.752,0;0,3.0104,0;-2.3844,-1.3703,0;-.6538,-4.3779,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;-1.3001,.2469,0;8.2271,-2.262,0;6.9225,-4.5139,0;1.3012,1.7514,0;-.6479,-.8728,0;.649,-3.1266,0;2.1662,.2456,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.0045,-2.3006,0;-3.5007,-1.4324,0;-3.6867,-2.1146,0;-1.7697,-4.4466,0;-1.2684,-5.3119,0;-1.9517,-5.1299,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.4641,-.5063,0;9.0976,-3.7696,0;-2.1673,1.7489,0;-3.4774,-3.5014,0;
Duplicates	ChEBI180579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180579.sdf