CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195204 (2537890)

Formula C₂₁H₂₄N₆O₃

MW 408.46

InChIKey WYLCQKJYTVNVCY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.1359

PSA 111.03

MR 112.668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.75878

PM7_Total_Energy_ev -4905.32749

PM7_Electronic_Energy_ev -39739.62235

PM7_Dipole_Debye 6.93955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 440.2

PM7_COSMO_Volue_cubic_ang 491.55

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.656555298472929

OPENEYE_Name 2,2-dimethyl-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]propanamide

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)C(C)(C)C

Canonical_SMILES O=C(NC(=O)C(C)(C)C)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C

InChI 1/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)/f/h25-26H

InChI_3D 1S/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,5,4,6,7,12,8,10,11,9,13,14,15,21,22,23,24,26,27,25,28,29,30/E:(2,3,4)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;s12;;;;;s14s17s18s19;s5d11;d6;s12d13;s7s20s23;s13s15;s14s15;d14;d15;s9s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;.8675,1.5027,0;-.8675,1.5027,0;-.8764,4.5027,0;-1.7379,3.0001,0;2.3856,2.3732,0;-.5144,5.8698,0;.4907,4.1407,0;.8527,5.5078,0;6.6937,-3.6113,0;-.0118,5.0052,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-1.735,2.0001,0;-.8734,3.5027,0;-1.7438,5.0001,0;-2.6054,3.4976,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-.9466,5.6185,0;-.0821,6.1211,0;-.7656,6.3021,0;.923,4.392,0;.0585,3.8894,0;.742,3.7084,0;.6015,5.9401,0;1.104,5.0755,0;1.285,5.7591,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-2.1673,1.7489,0;-.4397,3.254,0;

Duplicates CHEMBL5195204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.sdf

Formula	C₂₁H₂₄N₆O₃
MW	408.46
InChIKey	WYLCQKJYTVNVCY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.1359
PSA	111.03
MR	112.668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.75878
PM7_Total_Energy_ev	-4905.32749
PM7_Electronic_Energy_ev	-39739.62235
PM7_Dipole_Debye	6.93955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	440.2
PM7_COSMO_Volue_cubic_ang	491.55
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.656555298472929
OPENEYE_Name	2,2-dimethyl-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]propanamide
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)C(C)(C)C
Canonical_SMILES	O=C(NC(=O)C(C)(C)C)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C
InChI	1/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)/f/h25-26H
InChI_3D	1S/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,5,4,6,7,12,8,10,11,9,13,14,15,21,22,23,24,26,27,25,28,29,30/E:(2,3,4)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;s12;;;;;s14s17s18s19;s5d11;d6;s12d13;s7s20s23;s13s15;s14s15;d14;d15;s9s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;.8675,1.5027,0;-.8675,1.5027,0;-.8764,4.5027,0;-1.7379,3.0001,0;2.3856,2.3732,0;-.5144,5.8698,0;.4907,4.1407,0;.8527,5.5078,0;6.6937,-3.6113,0;-.0118,5.0052,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-1.735,2.0001,0;-.8734,3.5027,0;-1.7438,5.0001,0;-2.6054,3.4976,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-.9466,5.6185,0;-.0821,6.1211,0;-.7656,6.3021,0;.923,4.392,0;.0585,3.8894,0;.742,3.7084,0;.6015,5.9401,0;1.104,5.0755,0;1.285,5.7591,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-2.1673,1.7489,0;-.4397,3.254,0;
Duplicates	CHEMBL5195204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195204.sdf