CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188286 (102635)

Formula C₂₈H₄₁NO₄

MW 455.64

InChIKey ZEUFFCDZMMBNBG-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 21

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 6.2639

PSA 89.79

MR 138.669

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.76805

PM7_Total_Energy_ev -5359.63681

PM7_Electronic_Energy_ev -54079.63673

PM7_Dipole_Debye 3.493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 453.42

PM7_COSMO_Volue_cubic_ang 648.84

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.231784381139489

OPENEYE_Name (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]-15-hydroxy-icosa-5,8,11,13-tetraenamide

SMILES c1cc(c(cc1CCNC(=O)CCCC=CCC=CCC=CC=CC(CCCCC)O)O)O

Canonical_SMILES CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(c(c1)O)O)O

InChI 1/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/b5-4-,10-8-,11-9-,17-14+/t25-/m0/s1

AuxInfo 1/1/N:16,22,24,12,11,19,18,13,9,14,7,20,25,8,23,26,10,21,1,2,17,27,3,4,28,5,6,15,29,33,31,32,30/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;w7;w8;;w11;;w13;;;s4;s9s11;s12s13;s14;s15;s16;s20s21;s22;s24;s25;s17;s10s26;s15s27;d15;s5;s6;s28;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4561,-6.0063,0;2.5894,-6.505,0;4.3214,-6.5075,0;1.7241,-6.0037,0;6.0549,-5.51,0;6.0564,-4.51,0;7.7899,-3.5125,0;7.7913,-2.5125,0;4.3301,-.5075,0;-3.4764,-8.9962,0;1.7328,-.0038,0;5.1882,-6.0088,0;6.9231,-4.0113,0;6.926,-2.0113,0;5.1954,-1.0088,0;-2.6097,-8.4975,0;6.0607,-1.51,0;-1.7429,-7.9987,0;-.8762,-7.5,0;-.0094,-7.0012,0;2.5981,-.505,0;.8573,-6.5025,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;.3586,-5.6357,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4569,-5.5063,0;2.5887,-7.005,0;4.3207,-7.0075,0;1.7248,-5.5037,0;6.4876,-5.7607,0;5.6237,-4.2594,0;8.2225,-3.7632,0;8.2247,-2.2632,0;-3.7258,-8.5628,0;-3.227,-9.4296,0;-3.9098,-9.2456,0;1.9834,.4289,0;1.4822,-.4364,0;5.4376,-6.4421,0;4.9388,-5.5754,0;7.1725,-4.4447,0;6.6738,-3.5779,0;6.6754,-2.4439,0;7.1767,-1.5786,0;5.4461,-.5761,0;4.9448,-1.4414,0;-2.3603,-8.9308,0;-2.859,-8.0641,0;5.8101,-1.9427,0;6.3114,-1.0774,0;-1.4935,-8.4321,0;-1.9923,-7.5653,0;-.6268,-7.9334,0;-1.1255,-7.0666,0;.24,-7.4346,0;-.2588,-6.5679,0;2.8487,-.0724,0;2.3475,-.9377,0;1.1067,-6.9359,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;.6092,-5.2031,0;

Duplicates ChEBI188286

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.sdf

Formula	C₂₈H₄₁NO₄
MW	455.64
InChIKey	ZEUFFCDZMMBNBG-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	21
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	6.2639
PSA	89.79
MR	138.669
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.76805
PM7_Total_Energy_ev	-5359.63681
PM7_Electronic_Energy_ev	-54079.63673
PM7_Dipole_Debye	3.493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	453.42
PM7_COSMO_Volue_cubic_ang	648.84
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.231784381139489
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]-15-hydroxy-icosa-5,8,11,13-tetraenamide
SMILES	c1cc(c(cc1CCNC(=O)CCCC=CCC=CCC=CC=CC(CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(c(c1)O)O)O
InChI	1/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C28H41NO4/c1-2-3-13-16-25(30)17-14-11-9-7-5-4-6-8-10-12-15-18-28(33)29-22-21-24-19-20-26(31)27(32)23-24/h4-5,8-11,14,17,19-20,23,25,30-32H,2-3,6-7,12-13,15-16,18,21-22H2,1H3,(H,29,33)/b5-4-,10-8-,11-9-,17-14+/t25-/m0/s1
AuxInfo	1/1/N:16,22,24,12,11,19,18,13,9,14,7,20,25,8,23,26,10,21,1,2,17,27,3,4,28,5,6,15,29,33,31,32,30/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;w7;w8;;w11;;w13;;;s4;s9s11;s12s13;s14;s15;s16;s20s21;s22;s24;s25;s17;s10s26;s15s27;d15;s5;s6;s28;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4561,-6.0063,0;2.5894,-6.505,0;4.3214,-6.5075,0;1.7241,-6.0037,0;6.0549,-5.51,0;6.0564,-4.51,0;7.7899,-3.5125,0;7.7913,-2.5125,0;4.3301,-.5075,0;-3.4764,-8.9962,0;1.7328,-.0038,0;5.1882,-6.0088,0;6.9231,-4.0113,0;6.926,-2.0113,0;5.1954,-1.0088,0;-2.6097,-8.4975,0;6.0607,-1.51,0;-1.7429,-7.9987,0;-.8762,-7.5,0;-.0094,-7.0012,0;2.5981,-.505,0;.8573,-6.5025,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;.3586,-5.6357,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4569,-5.5063,0;2.5887,-7.005,0;4.3207,-7.0075,0;1.7248,-5.5037,0;6.4876,-5.7607,0;5.6237,-4.2594,0;8.2225,-3.7632,0;8.2247,-2.2632,0;-3.7258,-8.5628,0;-3.227,-9.4296,0;-3.9098,-9.2456,0;1.9834,.4289,0;1.4822,-.4364,0;5.4376,-6.4421,0;4.9388,-5.5754,0;7.1725,-4.4447,0;6.6738,-3.5779,0;6.6754,-2.4439,0;7.1767,-1.5786,0;5.4461,-.5761,0;4.9448,-1.4414,0;-2.3603,-8.9308,0;-2.859,-8.0641,0;5.8101,-1.9427,0;6.3114,-1.0774,0;-1.4935,-8.4321,0;-1.9923,-7.5653,0;-.6268,-7.9334,0;-1.1255,-7.0666,0;.24,-7.4346,0;-.2588,-6.5679,0;2.8487,-.0724,0;2.3475,-.9377,0;1.1067,-6.9359,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;.6092,-5.2031,0;
Duplicates	ChEBI188286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188286.sdf