CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31853 (9839)

Formula C₂₆H₃₁NO₄

MW 421.54

InChIKey GBZJQQUISHXMFL-IGBJZSFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.7668

PSA 90.39

MR 127.808

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.44827

PM7_Total_Energy_ev -4979.27167

PM7_Electronic_Energy_ev -41254.26213

PM7_Dipole_Debye 3.30928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 477.23

PM7_COSMO_Volue_cubic_ang 540.59

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.165037133041849

OPENEYE_Name 4-hydroxy-5-(4-hydroxyphenyl)-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1~{H}-pyridin-2-one

SMILES c1cc(ccc1c2c[nH]c(=O)c(c2O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O

Canonical_SMILES CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(=O)[nH]cc(c1O)c1ccc(cc1)O)C)C)C

InChI 1/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/f/h27,30H

InChI_3D 1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1

AuxInfo 1/1/N:20,22,19,21,23,13,12,15,14,1,2,3,4,24,16,7,26,18,25,5,6,8,17,9,10,11,27,30,29,31,28/E:(10,11)(12,13)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s8d9;s9;;s12;w12;w13;;s9s14;s15w16;s18;;;;s20;;s16s21s24;s22s23s24;s7s11;d11;d17;s6;s10;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;-1.7328,-.0038,0;-3.4724,-1.0115,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;3.4648,-.0063,0;4.3316,.4925,0;2.5995,.495,0;5.1969,-.0088,0;6.0651,1.49,0;1.7328,-.0038,0;6.0636,.49,0;6.9289,-.0113,0;4.9369,5.4557,0;7.4306,1.122,0;6.8011,4.2209,0;5.4356,4.589,0;6.4331,2.8555,0;6.9318,1.9887,0;5.9344,3.7222,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;-4.3377,-1.5127,0;0,-1,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;-1.3012,1.7514,0;3.4641,-.5063,0;4.3323,.9925,0;2.6003,.995,0;5.1962,-.5088,0;5.6324,1.7406,0;6.6783,-.4439,0;7.1796,.4214,0;7.3616,-.2619,0;5.3702,5.7051,0;4.5035,5.2063,0;4.6875,5.8891,0;6.9972,.8726,0;7.864,1.3713,0;7.68,.6886,0;7.0505,3.7876,0;6.5517,4.6543,0;7.2345,4.4703,0;5.0022,4.3396,0;5.869,4.8383,0;6.8665,3.1048,0;5.9997,2.6061,0;7.3652,2.2381,0;5.501,3.4728,0;0,2.5104,0;-4.337,-2.0127,0;.433,-1.25,0;

Duplicates ChEBI31853

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.sdf

Formula	C₂₆H₃₁NO₄
MW	421.54
InChIKey	GBZJQQUISHXMFL-IGBJZSFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.7668
PSA	90.39
MR	127.808
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.44827
PM7_Total_Energy_ev	-4979.27167
PM7_Electronic_Energy_ev	-41254.26213
PM7_Dipole_Debye	3.30928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	477.23
PM7_COSMO_Volue_cubic_ang	540.59
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.165037133041849
OPENEYE_Name	4-hydroxy-5-(4-hydroxyphenyl)-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1~{H}-pyridin-2-one
SMILES	c1cc(ccc1c2c[nH]c(=O)c(c2O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(=O)[nH]cc(c1O)c1ccc(cc1)O)C)C)C
InChI	1/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/f/h27,30H
InChI_3D	1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1
AuxInfo	1/1/N:20,22,19,21,23,13,12,15,14,1,2,3,4,24,16,7,26,18,25,5,6,8,17,9,10,11,27,30,29,31,28/E:(10,11)(12,13)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s8d9;s9;;s12;w12;w13;;s9s14;s15w16;s18;;;;s20;;s16s21s24;s22s23s24;s7s11;d11;d17;s6;s10;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;-1.7328,-.0038,0;-3.4724,-1.0115,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;3.4648,-.0063,0;4.3316,.4925,0;2.5995,.495,0;5.1969,-.0088,0;6.0651,1.49,0;1.7328,-.0038,0;6.0636,.49,0;6.9289,-.0113,0;4.9369,5.4557,0;7.4306,1.122,0;6.8011,4.2209,0;5.4356,4.589,0;6.4331,2.8555,0;6.9318,1.9887,0;5.9344,3.7222,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;-4.3377,-1.5127,0;0,-1,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;-1.3012,1.7514,0;3.4641,-.5063,0;4.3323,.9925,0;2.6003,.995,0;5.1962,-.5088,0;5.6324,1.7406,0;6.6783,-.4439,0;7.1796,.4214,0;7.3616,-.2619,0;5.3702,5.7051,0;4.5035,5.2063,0;4.6875,5.8891,0;6.9972,.8726,0;7.864,1.3713,0;7.68,.6886,0;7.0505,3.7876,0;6.5517,4.6543,0;7.2345,4.4703,0;5.0022,4.3396,0;5.869,4.8383,0;6.8665,3.1048,0;5.9997,2.6061,0;7.3652,2.2381,0;5.501,3.4728,0;0,2.5104,0;-4.337,-2.0127,0;.433,-1.25,0;
Duplicates	ChEBI31853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31853.sdf