CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102520 (2666)

Formula C₂₀H₃₄N₂O₄

MW 366.5

InChIKey IQJNVJRDVSJNNU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.7604

PSA 78.87

MR 105.133

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.49187

PM7_Total_Energy_ev -4468.25038

PM7_Electronic_Energy_ev -39651.64655

PM7_Dipole_Debye 4.06001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 383.43

PM7_COSMO_Volue_cubic_ang 530.09

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.143571635795581

OPENEYE_Name ethyl 2-[hydroxy-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]carbamoyl]amino]acetate

SMILES C(=C(C)C)CCC(=CCCC(=CCNC(=O)N(CC(=O)OCC)O)C)C

Canonical_SMILES CCOC(=O)CN(C(=O)NC/C=C(/CC/C=C(/CCC=C(C)C)C)C)O

InChI 1/C20H34N2O4/c1-6-26-19(23)15-22(25)20(24)21-14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,25H,6-8,10,12,14-15H2,1-5H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H34N2O4/c1-6-26-19(23)15-22(25)20(24)21-14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,25H,6-8,10,12,14-15H2,1-5H3,(H,21,24)/b17-11+,18-13+

AuxInfo 1/1/N:13,9,10,11,12,20,14,15,1,17,2,18,3,16,19,4,5,6,7,8,21,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s4;s4;s5;s6;;s1;s2;s3;s5s14;s6s15;s7;s13;s8s16;s8s19;d7;d8;s22;s7s20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;2.5,6.0622,0;.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;3,3.4641,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;-1,1.7321,0;-2,5.1962,0;2,6.9282,0;2.5,4.3301,0;0,6.9282,0;1.5,7.7942,0;3.5,6.0622,0;0,8.6603,0;2,8.6603,0;2,5.1962,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;2.567,3.2141,0;3.433,3.7141,0;3.25,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;2.433,7.1782,0;1.567,6.6782,0;2.933,4.5801,0;2.067,4.0801,0;.25,6.4952,0;2.5,8.6603,0;

Duplicates CHEMBL102520

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.sdf

Formula	C₂₀H₃₄N₂O₄
MW	366.5
InChIKey	IQJNVJRDVSJNNU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.7604
PSA	78.87
MR	105.133
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.49187
PM7_Total_Energy_ev	-4468.25038
PM7_Electronic_Energy_ev	-39651.64655
PM7_Dipole_Debye	4.06001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	383.43
PM7_COSMO_Volue_cubic_ang	530.09
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.143571635795581
OPENEYE_Name	ethyl 2-[hydroxy-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]carbamoyl]amino]acetate
SMILES	C(=C(C)C)CCC(=CCCC(=CCNC(=O)N(CC(=O)OCC)O)C)C
Canonical_SMILES	CCOC(=O)CN(C(=O)NC/C=C(/CC/C=C(/CCC=C(C)C)C)C)O
InChI	1/C20H34N2O4/c1-6-26-19(23)15-22(25)20(24)21-14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,25H,6-8,10,12,14-15H2,1-5H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H34N2O4/c1-6-26-19(23)15-22(25)20(24)21-14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,25H,6-8,10,12,14-15H2,1-5H3,(H,21,24)/b17-11+,18-13+
AuxInfo	1/1/N:13,9,10,11,12,20,14,15,1,17,2,18,3,16,19,4,5,6,7,8,21,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s4;s4;s5;s6;;s1;s2;s3;s5s14;s6s15;s7;s13;s8s16;s8s19;d7;d8;s22;s7s20;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;2.5,6.0622,0;.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;3,3.4641,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;-1,1.7321,0;-2,5.1962,0;2,6.9282,0;2.5,4.3301,0;0,6.9282,0;1.5,7.7942,0;3.5,6.0622,0;0,8.6603,0;2,8.6603,0;2,5.1962,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;2.567,3.2141,0;3.433,3.7141,0;3.25,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;2.433,7.1782,0;1.567,6.6782,0;2.933,4.5801,0;2.067,4.0801,0;.25,6.4952,0;2.5,8.6603,0;
Duplicates	CHEMBL102520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102520.sdf