CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183583 (98386)

Formula C₂₆H₄₁NO₃

MW 415.61

InChIKey SZYHQIGUKQSEJD-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 6.9609

PSA 69.56

MR 128.841

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.721

PM7_Total_Energy_ev -4819.93016

PM7_Electronic_Energy_ev -48153.15574

PM7_Dipole_Debye 5.68751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 430.51

PM7_COSMO_Volue_cubic_ang 590.31

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.1262331874712115

OPENEYE_Name (9~{Z},12~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide

SMILES c1cc(c(cc1CCNC(=O)CCCCCCCC=CCC=CCCCCC)O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)NCCc1ccc(c(c1)O)O

InChI 1/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-

AuxInfo 1/1/N:12,18,22,19,15,9,7,14,8,10,16,20,23,25,24,21,17,1,2,13,26,3,4,5,6,11,27,29,30,28/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;;;s4;s7s8;s9;s10;s11;s12;s15;s16;s17;s18s19;s20;s21;s23s24;s13;s11s26;d11;s5;s6;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;13.8499,-5.0213,0;12.1193,-4.0188,0;14.7166,-4.5226,0;11.2525,-4.5176,0;4.3301,-.5075,0;19.0431,-7.0289,0;1.7328,-.0038,0;12.9846,-4.5201,0;15.5819,-5.0238,0;10.3872,-4.0163,0;5.1954,-1.0088,0;18.1778,-6.5276,0;16.4472,-5.5251,0;9.5219,-3.5151,0;6.0607,-1.51,0;17.3125,-6.0264,0;8.6566,-3.0138,0;6.926,-2.0113,0;7.7913,-2.5125,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;13.8492,-5.5213,0;12.12,-3.5188,0;14.7174,-4.0226,0;11.2518,-5.0176,0;18.7925,-7.4615,0;19.2938,-6.5962,0;19.4758,-7.2795,0;1.9834,.4289,0;1.4822,-.4364,0;13.2352,-4.0874,0;12.734,-4.9527,0;15.3313,-5.4565,0;15.8326,-4.5912,0;10.1366,-4.449,0;10.6379,-3.5837,0;5.4461,-.5761,0;4.9448,-1.4414,0;18.4285,-6.095,0;17.9272,-6.9603,0;16.1966,-5.9578,0;16.6979,-5.0925,0;9.2713,-3.9477,0;9.7726,-3.0824,0;6.3114,-1.0774,0;5.8101,-1.9427,0;17.5632,-5.5937,0;17.0619,-6.459,0;8.406,-3.4465,0;8.9073,-2.5812,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.5407,-2.9452,0;8.042,-2.0799,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI183583

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.sdf

Formula	C₂₆H₄₁NO₃
MW	415.61
InChIKey	SZYHQIGUKQSEJD-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	6.9609
PSA	69.56
MR	128.841
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.721
PM7_Total_Energy_ev	-4819.93016
PM7_Electronic_Energy_ev	-48153.15574
PM7_Dipole_Debye	5.68751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	430.51
PM7_COSMO_Volue_cubic_ang	590.31
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.1262331874712115
OPENEYE_Name	(9~{Z},12~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide
SMILES	c1cc(c(cc1CCNC(=O)CCCCCCCC=CCC=CCCCCC)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI	1/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-
AuxInfo	1/1/N:12,18,22,19,15,9,7,14,8,10,16,20,23,25,24,21,17,1,2,13,26,3,4,5,6,11,27,29,30,28/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;;;s4;s7s8;s9;s10;s11;s12;s15;s16;s17;s18s19;s20;s21;s23s24;s13;s11s26;d11;s5;s6;s1;s2;s3;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;13.8499,-5.0213,0;12.1193,-4.0188,0;14.7166,-4.5226,0;11.2525,-4.5176,0;4.3301,-.5075,0;19.0431,-7.0289,0;1.7328,-.0038,0;12.9846,-4.5201,0;15.5819,-5.0238,0;10.3872,-4.0163,0;5.1954,-1.0088,0;18.1778,-6.5276,0;16.4472,-5.5251,0;9.5219,-3.5151,0;6.0607,-1.51,0;17.3125,-6.0264,0;8.6566,-3.0138,0;6.926,-2.0113,0;7.7913,-2.5125,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;13.8492,-5.5213,0;12.12,-3.5188,0;14.7174,-4.0226,0;11.2518,-5.0176,0;18.7925,-7.4615,0;19.2938,-6.5962,0;19.4758,-7.2795,0;1.9834,.4289,0;1.4822,-.4364,0;13.2352,-4.0874,0;12.734,-4.9527,0;15.3313,-5.4565,0;15.8326,-4.5912,0;10.1366,-4.449,0;10.6379,-3.5837,0;5.4461,-.5761,0;4.9448,-1.4414,0;18.4285,-6.095,0;17.9272,-6.9603,0;16.1966,-5.9578,0;16.6979,-5.0925,0;9.2713,-3.9477,0;9.7726,-3.0824,0;6.3114,-1.0774,0;5.8101,-1.9427,0;17.5632,-5.5937,0;17.0619,-6.459,0;8.406,-3.4465,0;8.9073,-2.5812,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.5407,-2.9452,0;8.042,-2.0799,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI183583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183583.sdf