CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191778 (2534110)

Formula C₁₆H₂₀N₄O₂

MW 300.36

InChIKey UFKKCKSCFYIGCE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.0469

PSA 71.11

MR 86.8567

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.40374

PM7_Total_Energy_ev -3569.67508

PM7_Electronic_Energy_ev -25278.27178

PM7_Dipole_Debye 0.83569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 363.54

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 3.0026080188679245

OPENEYE_Name 1-[(3~{S})-3-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]-1-piperidyl]ethanone

SMILES c1cc(ncc1OCC2CCCN(C2)C(=O)C)c3ccn[nH]3

Canonical_SMILES CC(=O)N1CCC[C@@H](C1)COc1ccc(nc1)c1ccn[nH]1

InChI 1/C16H20N4O2/c1-12(21)20-8-2-3-13(10-20)11-22-14-4-5-15(17-9-14)16-6-7-18-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C16H20N4O2/c1-12(21)20-8-2-3-13(10-20)11-22-14-4-5-15(17-9-14)16-6-7-18-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/t13-/m0/s1

AuxInfo 1/1/N:15,10,11,1,2,3,4,12,5,13,16,9,14,6,7,8,17,18,19,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s10;s10;;s11s13;s9;s14;s5d7;d4;s8s18;s9s12s13;d9;s6s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-.8968,-3.1704,0;1.4267,-4.4622,0;2.0677,-3.6946,0;.4369,-4.2872,0;.739,-2.5787,0;1.7288,-2.7538,0;-1.2383,-2.2306,0;1.7313,-1.0038,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;.088,-3.3446,0;-1.5399,-3.9362,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;1.8601,-4.7116,0;1.2559,-4.9322,0;2.501,-3.4453,0;2.3892,-4.0775,0;.4376,-4.7872,0;-.0552,-4.3757,0;.3071,-2.3268,0;.9111,-2.1093,0;2.2214,-2.6681,0;-1.7082,-2.4014,0;-.7684,-2.0598,0;-1.4091,-1.7607,0;1.2313,-1.003,0;2.2313,-1.0045,0;-1.4708,3.3316,0;

Duplicates CHEMBL5191778;CHEMBL5192567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.sdf

Formula	C₁₆H₂₀N₄O₂
MW	300.36
InChIKey	UFKKCKSCFYIGCE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.0469
PSA	71.11
MR	86.8567
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.40374
PM7_Total_Energy_ev	-3569.67508
PM7_Electronic_Energy_ev	-25278.27178
PM7_Dipole_Debye	0.83569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	363.54
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	3.0026080188679245
OPENEYE_Name	1-[(3~{S})-3-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]-1-piperidyl]ethanone
SMILES	c1cc(ncc1OCC2CCCN(C2)C(=O)C)c3ccn[nH]3
Canonical_SMILES	CC(=O)N1CCC[C@@H](C1)COc1ccc(nc1)c1ccn[nH]1
InChI	1/C16H20N4O2/c1-12(21)20-8-2-3-13(10-20)11-22-14-4-5-15(17-9-14)16-6-7-18-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C16H20N4O2/c1-12(21)20-8-2-3-13(10-20)11-22-14-4-5-15(17-9-14)16-6-7-18-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/t13-/m0/s1
AuxInfo	1/1/N:15,10,11,1,2,3,4,12,5,13,16,9,14,6,7,8,17,18,19,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s10;s10;;s11s13;s9;s14;s5d7;d4;s8s18;s9s12s13;d9;s6s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-.8968,-3.1704,0;1.4267,-4.4622,0;2.0677,-3.6946,0;.4369,-4.2872,0;.739,-2.5787,0;1.7288,-2.7538,0;-1.2383,-2.2306,0;1.7313,-1.0038,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;.088,-3.3446,0;-1.5399,-3.9362,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;1.8601,-4.7116,0;1.2559,-4.9322,0;2.501,-3.4453,0;2.3892,-4.0775,0;.4376,-4.7872,0;-.0552,-4.3757,0;.3071,-2.3268,0;.9111,-2.1093,0;2.2214,-2.6681,0;-1.7082,-2.4014,0;-.7684,-2.0598,0;-1.4091,-1.7607,0;1.2313,-1.003,0;2.2313,-1.0045,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5191778;CHEMBL5192567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191778.sdf