CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191854 (2534195)

Formula C₁₉H₂₀N₆O₄

MW 396.41

InChIKey DKYGJMWGBWWOMN-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.7362

PSA 120.26

MR 104.399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.3717

PM7_Total_Energy_ev -4900.00986

PM7_Electronic_Energy_ev -37515.29412

PM7_Dipole_Debye 7.84494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 422.26

PM7_COSMO_Volue_cubic_ang 455.47

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.6254270096276535

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

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

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

InChI 1/C19H20N6O4/c1-12-16(4-5-17(22-12)23-19(27)24-18(26)11-28-3)29-14-6-7-20-15(8-14)13-9-21-25(2)10-13/h4-10H,11H2,1-3H3,(H2,22,23,24,26,27)/f/h23-24H

InChI_3D 1S/C19H20N6O4/c1-12-16(4-5-17(22-12)23-19(27)24-18(26)11-28-3)29-14-6-7-20-15(8-14)13-9-21-25(2)10-13/h4-10H,11H2,1-3H3,(H2,22,23,24,26,27)

AuxInfo 1/1/N:16,17,18,1,2,3,5,4,6,7,19,12,8,10,11,9,13,14,15,20,21,22,24,25,23,26,27,29,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;s12;;;s14;s5d11;d6;s12d13;s7s17s21;s13s15;s14s15;d14;d15;s9s10;s18s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/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;6.6937,-3.6113,0;1.7173,6.0103,0;-.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;.8527,5.5078,0;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;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;1.9686,5.5781,0;1.466,6.4426,0;2.1496,6.2616,0;-.2631,5.4375,0;.2395,4.573,0;-2.1673,1.7489,0;-.4397,3.254,0;

Duplicates CHEMBL5191854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.sdf

Formula	C₁₉H₂₀N₆O₄
MW	396.41
InChIKey	DKYGJMWGBWWOMN-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.7362
PSA	120.26
MR	104.399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.3717
PM7_Total_Energy_ev	-4900.00986
PM7_Electronic_Energy_ev	-37515.29412
PM7_Dipole_Debye	7.84494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	422.26
PM7_COSMO_Volue_cubic_ang	455.47
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.6254270096276535
OPENEYE_Name	2-methoxy-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]acetamide
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)COC
Canonical_SMILES	COCC(=O)NC(=O)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C
InChI	1/C19H20N6O4/c1-12-16(4-5-17(22-12)23-19(27)24-18(26)11-28-3)29-14-6-7-20-15(8-14)13-9-21-25(2)10-13/h4-10H,11H2,1-3H3,(H2,22,23,24,26,27)/f/h23-24H
InChI_3D	1S/C19H20N6O4/c1-12-16(4-5-17(22-12)23-19(27)24-18(26)11-28-3)29-14-6-7-20-15(8-14)13-9-21-25(2)10-13/h4-10H,11H2,1-3H3,(H2,22,23,24,26,27)
AuxInfo	1/1/N:16,17,18,1,2,3,5,4,6,7,19,12,8,10,11,9,13,14,15,20,21,22,24,25,23,26,27,29,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;s12;;;s14;s5d11;d6;s12d13;s7s17s21;s13s15;s14s15;d14;d15;s9s10;s18s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/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;6.6937,-3.6113,0;1.7173,6.0103,0;-.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;.8527,5.5078,0;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;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;1.9686,5.5781,0;1.466,6.4426,0;2.1496,6.2616,0;-.2631,5.4375,0;.2395,4.573,0;-2.1673,1.7489,0;-.4397,3.254,0;
Duplicates	CHEMBL5191854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191854.sdf