CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192395 (2534768)

Formula C₂₁H₁₉N₅O

MW 357.41

InChIKey COQWFDRVQZOOLT-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.85608

PSA 88.06

MR 107.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.38962

PM7_Total_Energy_ev -4058.97769

PM7_Electronic_Energy_ev -31455.25465

PM7_Dipole_Debye 6.82047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 390.96

PM7_COSMO_Volue_cubic_ang 434.43

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.9474135802469137

OPENEYE_Name 6-[3-[3-(2-amino-4-pyridyl)-4-methoxy-phenyl]azetidin-1-yl]pyridine-2-carbonitrile

SMILES C(#N)c1cccc(n1)N2CC(C2)c3ccc(c(c3)c4ccnc(c4)N)OC

Canonical_SMILES COc1ccc(cc1c1ccnc(c1)N)C1CN(C1)c1cccc(n1)C#N

InChI 1/C21H19N5O/c1-27-19-6-5-14(9-18(19)15-7-8-24-20(23)10-15)16-12-26(13-16)21-4-2-3-17(11-22)25-21/h2-10,16H,12-13H2,1H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C21H19N5O/c1-27-19-6-5-14(9-18(19)15-7-8-24-20(23)10-15)16-12-26(13-16)21-4-2-3-17(11-22)25-21/h2-10,16H,12-13H2,1H3,(H2,23,24)

AuxInfo 1/1/N:21,2,3,6,4,5,7,10,8,9,1,18,19,14,12,20,11,13,15,17,16,22,26,23,24,25,27/E:(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;d7;s1s3;s7d9;s8s12;s4d8;s5d13;d6;s9;;;s14s18s19;;t1;s10d17;d11s16;s16s18s19;s17;s15s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s26;s26;/rC:-1.735,2.0001,0;;-.8675,.4975,0;2.7125,5.0998,0;2.9756,6.0699,0;.8675,.4975,0;5.8793,6.8342,0;4.3871,4.6458,0;6.3184,5.1557,0;6.8517,7.0887,0;-.8675,1.5027,0;5.6176,5.8691,0;4.6501,5.6159,0;3.4196,4.3926,0;3.9457,6.333,0;.8675,1.5027,0;7.2909,5.4102,0;2.7001,1.7385,0;1.9966,2.9652,0;2.9617,2.7036,0;3.5023,8.0073,0;-2.6025,2.4976,0;7.5625,6.3779,0;0,2.0104,0;1.735,2.0001,0;7.9917,4.6968,0;4.2074,7.2981,0;0,-.5,0;-1.3001,.2469,0;2.2294,4.9711,0;2.622,6.4235,0;1.3001,.2469,0;5.5273,7.1894,0;4.7391,4.2907,0;6.1855,4.6737,0;6.9826,7.5712,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;3.4443,2.5727,0;3.1477,7.6548,0;3.8569,8.3598,0;3.1498,8.3619,0;8.4758,4.822,0;7.858,4.215,0;

Duplicates CHEMBL5192395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.sdf

Formula	C₂₁H₁₉N₅O
MW	357.41
InChIKey	COQWFDRVQZOOLT-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.85608
PSA	88.06
MR	107.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.38962
PM7_Total_Energy_ev	-4058.97769
PM7_Electronic_Energy_ev	-31455.25465
PM7_Dipole_Debye	6.82047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	390.96
PM7_COSMO_Volue_cubic_ang	434.43
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.9474135802469137
OPENEYE_Name	6-[3-[3-(2-amino-4-pyridyl)-4-methoxy-phenyl]azetidin-1-yl]pyridine-2-carbonitrile
SMILES	C(#N)c1cccc(n1)N2CC(C2)c3ccc(c(c3)c4ccnc(c4)N)OC
Canonical_SMILES	COc1ccc(cc1c1ccnc(c1)N)C1CN(C1)c1cccc(n1)C#N
InChI	1/C21H19N5O/c1-27-19-6-5-14(9-18(19)15-7-8-24-20(23)10-15)16-12-26(13-16)21-4-2-3-17(11-22)25-21/h2-10,16H,12-13H2,1H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C21H19N5O/c1-27-19-6-5-14(9-18(19)15-7-8-24-20(23)10-15)16-12-26(13-16)21-4-2-3-17(11-22)25-21/h2-10,16H,12-13H2,1H3,(H2,23,24)
AuxInfo	1/1/N:21,2,3,6,4,5,7,10,8,9,1,18,19,14,12,20,11,13,15,17,16,22,26,23,24,25,27/E:(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;d7;s1s3;s7d9;s8s12;s4d8;s5d13;d6;s9;;;s14s18s19;;t1;s10d17;d11s16;s16s18s19;s17;s15s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s26;s26;/rC:-1.735,2.0001,0;;-.8675,.4975,0;2.7125,5.0998,0;2.9756,6.0699,0;.8675,.4975,0;5.8793,6.8342,0;4.3871,4.6458,0;6.3184,5.1557,0;6.8517,7.0887,0;-.8675,1.5027,0;5.6176,5.8691,0;4.6501,5.6159,0;3.4196,4.3926,0;3.9457,6.333,0;.8675,1.5027,0;7.2909,5.4102,0;2.7001,1.7385,0;1.9966,2.9652,0;2.9617,2.7036,0;3.5023,8.0073,0;-2.6025,2.4976,0;7.5625,6.3779,0;0,2.0104,0;1.735,2.0001,0;7.9917,4.6968,0;4.2074,7.2981,0;0,-.5,0;-1.3001,.2469,0;2.2294,4.9711,0;2.622,6.4235,0;1.3001,.2469,0;5.5273,7.1894,0;4.7391,4.2907,0;6.1855,4.6737,0;6.9826,7.5712,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;3.4443,2.5727,0;3.1477,7.6548,0;3.8569,8.3598,0;3.1498,8.3619,0;8.4758,4.822,0;7.858,4.215,0;
Duplicates	CHEMBL5192395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192395.sdf