CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100880 (923)

Formula C₂₆H₃₈N₂O₃

MW 426.6

InChIKey MYCAUYAHMJYCCG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.4747

PSA 58.64

MR 130.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.66126

PM7_Total_Energy_ev -4965.07395

PM7_Electronic_Energy_ev -46239.55377

PM7_Dipole_Debye 4.1052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 482.5

PM7_COSMO_Volue_cubic_ang 573.55

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.145117286370254

OPENEYE_Name ~{N}-[(1~{S},2~{E},4~{E},6~{S},7~{S})-7-methoxy-4,6-dimethyl-1-[(1~{S})-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-8-phenyl-octa-2,4-dienyl]acetamide

SMILES c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)N2CCCC2)C)NC(=O)C)C)C)OC

Canonical_SMILES CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N1CCCC1)C)NC(=O)C)C)C)Cc1ccccc1

InChI 1/C26H38N2O3/c1-19(17-20(2)25(31-5)18-23-11-7-6-8-12-23)13-14-24(27-22(4)29)21(3)26(30)28-15-9-10-16-28/h6-8,11-14,17,20-21,24-25H,9-10,15-16,18H2,1-5H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H38N2O3/c1-19(17-20(2)25(31-5)18-23-11-7-6-8-12-23)13-14-24(27-22(4)29)21(3)26(30)28-15-9-10-16-28/h6-8,11-14,17,20-21,24-25H,9-10,15-16,18H2,1-5H3,(H,27,29)/b14-13+,19-17+/t20-,21-,24-,25-/m0/s1

AuxInfo 1/1/N:17,19,20,18,21,1,2,3,13,14,4,5,7,8,15,16,9,22,10,23,25,12,6,24,26,11,28,27,30,29,31/E:(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;s13;s13;s14;s10;s12;;;;s6;s9s19;s8;s11s20s24;s22s23;s11s15s16;s12s24;d11;d12;s21s26;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s28;/rC:9.1578,9.561,0;9.1622,8.561,0;8.2924,10.0622,0;8.2925,8.0571,0;7.4227,9.5583,0;7.4183,8.5532,0;3.0935,5.0466,0;3.0951,4.0466,0;3.9573,6.5479,0;3.9588,5.5479,0;.4993,2.5426,0;3.7311,2.6815,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.8256,5.0492,0;4.2324,1.8163,0;4.3212,7.9145,0;.8632,3.9092,0;6.6904,5.82,0;6.553,8.0519,0;4.8225,7.0492,0;2.2298,3.5452,0;1.3645,3.0439,0;5.6878,7.5505,0;.5008,1.5426,0;2.7311,2.68,0;-.3675,3.0413,0;4.2298,3.5483,0;6.1891,6.6853,0;9.5904,9.8117,0;9.596,8.3123,0;8.2924,10.5622,0;8.2947,7.5571,0;6.99,9.8089,0;2.6601,5.2959,0;3.5284,3.7972,0;3.5239,6.7972,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.0749,5.4826,0;4.5762,4.6158,0;5.259,4.7999,0;4.6651,2.0669,0;3.7998,1.5656,0;4.4831,1.3836,0;4.7538,8.1651,0;3.8886,7.6638,0;4.0705,8.3471,0;.4306,3.6585,0;1.2958,4.1598,0;.6125,4.3418,0;7.1231,6.0707,0;6.2578,5.5694,0;6.9411,5.3874,0;6.8037,7.6192,0;6.3024,8.4845,0;5.0732,6.6166,0;1.9791,3.9779,0;1.6152,2.6113,0;5.4371,7.9832,0;2.4818,2.2466,0;

Duplicates CHEMBL100880

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.sdf

Formula	C₂₆H₃₈N₂O₃
MW	426.6
InChIKey	MYCAUYAHMJYCCG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.4747
PSA	58.64
MR	130.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.66126
PM7_Total_Energy_ev	-4965.07395
PM7_Electronic_Energy_ev	-46239.55377
PM7_Dipole_Debye	4.1052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	482.5
PM7_COSMO_Volue_cubic_ang	573.55
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.145117286370254
OPENEYE_Name	~{N}-[(1~{S},2~{E},4~{E},6~{S},7~{S})-7-methoxy-4,6-dimethyl-1-[(1~{S})-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-8-phenyl-octa-2,4-dienyl]acetamide
SMILES	c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)N2CCCC2)C)NC(=O)C)C)C)OC
Canonical_SMILES	CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N1CCCC1)C)NC(=O)C)C)C)Cc1ccccc1
InChI	1/C26H38N2O3/c1-19(17-20(2)25(31-5)18-23-11-7-6-8-12-23)13-14-24(27-22(4)29)21(3)26(30)28-15-9-10-16-28/h6-8,11-14,17,20-21,24-25H,9-10,15-16,18H2,1-5H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H38N2O3/c1-19(17-20(2)25(31-5)18-23-11-7-6-8-12-23)13-14-24(27-22(4)29)21(3)26(30)28-15-9-10-16-28/h6-8,11-14,17,20-21,24-25H,9-10,15-16,18H2,1-5H3,(H,27,29)/b14-13+,19-17+/t20-,21-,24-,25-/m0/s1
AuxInfo	1/1/N:17,19,20,18,21,1,2,3,13,14,4,5,7,8,15,16,9,22,10,23,25,12,6,24,26,11,28,27,30,29,31/E:(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;s13;s13;s14;s10;s12;;;;s6;s9s19;s8;s11s20s24;s22s23;s11s15s16;s12s24;d11;d12;s21s26;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s28;/rC:9.1578,9.561,0;9.1622,8.561,0;8.2924,10.0622,0;8.2925,8.0571,0;7.4227,9.5583,0;7.4183,8.5532,0;3.0935,5.0466,0;3.0951,4.0466,0;3.9573,6.5479,0;3.9588,5.5479,0;.4993,2.5426,0;3.7311,2.6815,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.8256,5.0492,0;4.2324,1.8163,0;4.3212,7.9145,0;.8632,3.9092,0;6.6904,5.82,0;6.553,8.0519,0;4.8225,7.0492,0;2.2298,3.5452,0;1.3645,3.0439,0;5.6878,7.5505,0;.5008,1.5426,0;2.7311,2.68,0;-.3675,3.0413,0;4.2298,3.5483,0;6.1891,6.6853,0;9.5904,9.8117,0;9.596,8.3123,0;8.2924,10.5622,0;8.2947,7.5571,0;6.99,9.8089,0;2.6601,5.2959,0;3.5284,3.7972,0;3.5239,6.7972,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.0749,5.4826,0;4.5762,4.6158,0;5.259,4.7999,0;4.6651,2.0669,0;3.7998,1.5656,0;4.4831,1.3836,0;4.7538,8.1651,0;3.8886,7.6638,0;4.0705,8.3471,0;.4306,3.6585,0;1.2958,4.1598,0;.6125,4.3418,0;7.1231,6.0707,0;6.2578,5.5694,0;6.9411,5.3874,0;6.8037,7.6192,0;6.3024,8.4845,0;5.0732,6.6166,0;1.9791,3.9779,0;1.6152,2.6113,0;5.4371,7.9832,0;2.4818,2.2466,0;
Duplicates	CHEMBL100880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100880.sdf