CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7670 (3433)

Formula C₂₀H₂₈N₂O₄

MW 360.45

InChIKey KKAYZKDSAIGIJC-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.4063

PSA 73.44

MR 101.084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.52756

PM7_Total_Energy_ev -4388.01927

PM7_Electronic_Energy_ev -38017.42437

PM7_Dipole_Debye 5.65596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev 0.385

PM7_COSMO_Area_square_ang 357.53

PM7_COSMO_Volue_cubic_ang 477.03

PM7_Electron_Affinity_ev -0.385

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -4.1155

PM7_Electronigativity_ev 4.1155

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 1.8817176147094767

OPENEYE_Name 4-[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1~{H}-imidazol-2-yl]butyl acetate

SMILES c1cc(c(cc1CCc2c([nH]c(n2)CCCCOC(=O)C)C)OC)OC

Canonical_SMILES COc1cc(CCc2nc([nH]c2C)CCCCOC(=O)C)ccc1OC

InChI 1/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)

AuxInfo 1/1/N:11,12,13,14,18,19,17,15,1,16,2,20,3,8,10,4,7,5,6,9,22,21,23,24,25,26/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s8;s10;;;s4;s7s15;s9;s17;s18;s19;s7d9;s8s9;d10;s5s13;s6s14;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:.5452,-1.8011,0;1.356,-2.3865,0;-.4744,-3.205,0;-.3695,-2.2053,0;1.2511,-3.3862,0;.3353,-3.8005,0;;-.3065,.9519,0;1.3131,.9519,0;6.8127,1.8206,0;-1.2577,1.2606,0;7.7642,2.1283,0;2.9742,-3.5619,0;1.04,-5.3828,0;-1.1777,-1.6165,0;-.5889,-.8082,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;6.6035,.8427,0;2.0619,-3.9715,0;.2309,-4.7951,0;6.0704,2.4907,0;.5974,-1.3039,0;1.8125,-2.1824,0;-.9318,-3.4071,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;7.918,1.6526,0;7.6103,2.604,0;8.2399,2.2822,0;2.7694,-3.1058,0;3.179,-4.0181,0;3.4303,-3.3572,0;1.3339,-4.9782,0;.7462,-5.7873,0;1.4446,-5.6766,0;-1.4721,-2.0206,0;-1.5818,-1.322,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;4.3214,1.3994,0;4.0136,2.3509,0;5.2728,1.7072,0;4.9651,2.6587,0;.4999,2.0426,0;

Duplicates ChEBI7670

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.sdf

Formula	C₂₀H₂₈N₂O₄
MW	360.45
InChIKey	KKAYZKDSAIGIJC-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.4063
PSA	73.44
MR	101.084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.52756
PM7_Total_Energy_ev	-4388.01927
PM7_Electronic_Energy_ev	-38017.42437
PM7_Dipole_Debye	5.65596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	0.385
PM7_COSMO_Area_square_ang	357.53
PM7_COSMO_Volue_cubic_ang	477.03
PM7_Electron_Affinity_ev	-0.385
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-4.1155
PM7_Electronigativity_ev	4.1155
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	1.8817176147094767
OPENEYE_Name	4-[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1~{H}-imidazol-2-yl]butyl acetate
SMILES	c1cc(c(cc1CCc2c([nH]c(n2)CCCCOC(=O)C)C)OC)OC
Canonical_SMILES	COc1cc(CCc2nc([nH]c2C)CCCCOC(=O)C)ccc1OC
InChI	1/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)
AuxInfo	1/1/N:11,12,13,14,18,19,17,15,1,16,2,20,3,8,10,4,7,5,6,9,22,21,23,24,25,26/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s8;s10;;;s4;s7s15;s9;s17;s18;s19;s7d9;s8s9;d10;s5s13;s6s14;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:.5452,-1.8011,0;1.356,-2.3865,0;-.4744,-3.205,0;-.3695,-2.2053,0;1.2511,-3.3862,0;.3353,-3.8005,0;;-.3065,.9519,0;1.3131,.9519,0;6.8127,1.8206,0;-1.2577,1.2606,0;7.7642,2.1283,0;2.9742,-3.5619,0;1.04,-5.3828,0;-1.1777,-1.6165,0;-.5889,-.8082,0;2.2646,1.2597,0;3.216,1.5674,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;6.6035,.8427,0;2.0619,-3.9715,0;.2309,-4.7951,0;6.0704,2.4907,0;.5974,-1.3039,0;1.8125,-2.1824,0;-.9318,-3.4071,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;7.918,1.6526,0;7.6103,2.604,0;8.2399,2.2822,0;2.7694,-3.1058,0;3.179,-4.0181,0;3.4303,-3.3572,0;1.3339,-4.9782,0;.7462,-5.7873,0;1.4446,-5.6766,0;-1.4721,-2.0206,0;-1.5818,-1.322,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;4.3214,1.3994,0;4.0136,2.3509,0;5.2728,1.7072,0;4.9651,2.6587,0;.4999,2.0426,0;
Duplicates	ChEBI7670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7670.sdf