CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187318_t1 (2529219)

Formula C₂₆H₃₉NO₄

MW 429.6

InChIKey VNMONQJTMVGTPB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.5957

PSA 71.55

MR 131.756

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.7674

PM7_Total_Energy_ev -5085.8778

PM7_Electronic_Energy_ev -48394.2069

PM7_Dipole_Debye 4.65253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 466.22

PM7_COSMO_Volue_cubic_ang 596.79

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.2776193395046285

OPENEYE_Name 2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{R},11~{E})-7-ethyl-10-hydroxy-3,9,11-trimethyl-trideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1~{H}-pyridin-4-one

SMILES c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C)C(C(=CC)C)O)CC)OC)OC)C

Canonical_SMILES CC/C(=C[C@H]([C@H](/C(=C/C)/C)O)C)/C=C/C[C@@H](/C=C/c1[nH]c(OC)c(c(=O)c1C)OC)C

InChI 1/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-17,19,23,28H,10,12H2,1-8H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-17,19,23,28H,10,12H2,1-8H3,(H,27,29)/b13-11+,15-14+,18-9+,21-16+/t17-,19+,23-/m0/s1

AuxInfo 1/1/N:15,18,17,16,19,14,20,21,9,24,7,23,6,10,22,8,13,12,25,1,11,4,26,2,3,5,27,29,28,30,31/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;d3;;w6;;;;s6w8;w9;s10;s1;s9;s12;s13;;;;;s4w10;s7s13;s11s18;s8s19;s12s25;s4s5;d2;s26;s3s20;s5s21;s6;s7;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1131,6.0971,0;-1.6106,5.2326,0;-2.1182,7.8292,0;-2.2596,10.3288,0;-1.7379,3.0001,0;-1.6157,6.9646,0;-3.1241,9.8262,0;-2.6054,3.4976,0;-1.7328,-.0038,0;-2.2625,11.3288,0;-3.9916,10.3236,0;-3.1029,2.6301,0;.3843,6.9705,0;-3.1153,6.8262,0;1.7313,-1.0038,0;2.5995,1.4976,0;-1.735,2.0001,0;-2.108,4.3651,0;-.6157,6.9676,0;-3.1182,7.8262,0;-3.1212,8.8262,0;0,2.0104,0;0,-1,0;-4.1212,8.8233,0;1.7328,-.0038,0;1.735,2.0001,0;-2.6131,6.0956,0;-1.1106,5.234,0;-1.8695,8.2629,0;-1.8258,10.08,0;-1.3057,3.2514,0;-3.0392,3.7463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.7625,11.3302,0;-2.7625,11.3273,0;-2.264,11.8288,0;-3.7429,10.7574,0;-4.2403,9.8899,0;-4.4254,10.5724,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;.3858,6.4705,0;.3828,7.4705,0;.8843,6.972,0;-2.6153,6.8277,0;-3.1138,6.3262,0;-3.6153,6.8247,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;-2.1673,1.7489,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-.6142,6.4676,0;-.6171,7.4676,0;-3.6182,7.8247,0;-2.6212,8.8277,0;0,2.5104,0;-4.3699,8.3895,0;

Duplicates CHEMBL5187318_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.sdf

Formula	C₂₆H₃₉NO₄
MW	429.6
InChIKey	VNMONQJTMVGTPB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.5957
PSA	71.55
MR	131.756
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.7674
PM7_Total_Energy_ev	-5085.8778
PM7_Electronic_Energy_ev	-48394.2069
PM7_Dipole_Debye	4.65253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	466.22
PM7_COSMO_Volue_cubic_ang	596.79
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.2776193395046285
OPENEYE_Name	2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{R},11~{E})-7-ethyl-10-hydroxy-3,9,11-trimethyl-trideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1~{H}-pyridin-4-one
SMILES	c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C)C(C(=CC)C)O)CC)OC)OC)C
Canonical_SMILES	CC/C(=C[C@H]([C@H](/C(=C/C)/C)O)C)/C=C/C[C@@H](/C=C/c1[nH]c(OC)c(c(=O)c1C)OC)C
InChI	1/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-17,19,23,28H,10,12H2,1-8H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H39NO4/c1-9-18(4)23(28)19(5)16-21(10-2)13-11-12-17(3)14-15-22-20(6)24(29)25(30-7)26(27-22)31-8/h9,11,13-17,19,23,28H,10,12H2,1-8H3,(H,27,29)/b13-11+,15-14+,18-9+,21-16+/t17-,19+,23-/m0/s1
AuxInfo	1/1/N:15,18,17,16,19,14,20,21,9,24,7,23,6,10,22,8,13,12,25,1,11,4,26,2,3,5,27,29,28,30,31/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;d3;;w6;;;;s6w8;w9;s10;s1;s9;s12;s13;;;;;s4w10;s7s13;s11s18;s8s19;s12s25;s4s5;d2;s26;s3s20;s5s21;s6;s7;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1131,6.0971,0;-1.6106,5.2326,0;-2.1182,7.8292,0;-2.2596,10.3288,0;-1.7379,3.0001,0;-1.6157,6.9646,0;-3.1241,9.8262,0;-2.6054,3.4976,0;-1.7328,-.0038,0;-2.2625,11.3288,0;-3.9916,10.3236,0;-3.1029,2.6301,0;.3843,6.9705,0;-3.1153,6.8262,0;1.7313,-1.0038,0;2.5995,1.4976,0;-1.735,2.0001,0;-2.108,4.3651,0;-.6157,6.9676,0;-3.1182,7.8262,0;-3.1212,8.8262,0;0,2.0104,0;0,-1,0;-4.1212,8.8233,0;1.7328,-.0038,0;1.735,2.0001,0;-2.6131,6.0956,0;-1.1106,5.234,0;-1.8695,8.2629,0;-1.8258,10.08,0;-1.3057,3.2514,0;-3.0392,3.7463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.7625,11.3302,0;-2.7625,11.3273,0;-2.264,11.8288,0;-3.7429,10.7574,0;-4.2403,9.8899,0;-4.4254,10.5724,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;.3858,6.4705,0;.3828,7.4705,0;.8843,6.972,0;-2.6153,6.8277,0;-3.1138,6.3262,0;-3.6153,6.8247,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;-2.1673,1.7489,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-.6142,6.4676,0;-.6171,7.4676,0;-3.6182,7.8247,0;-2.6212,8.8277,0;0,2.5104,0;-4.3699,8.3895,0;
Duplicates	CHEMBL5187318_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187318_t1.sdf