CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197168 (2540020)

Formula C₂₃H₂₆N₆O₄

MW 450.5

InChIKey CIQLUWGXRPQJFF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

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 2.21

logP 3.9065

PSA 120.26

MR 121.253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.31146

PM7_Total_Energy_ev -5472.97762

PM7_Electronic_Energy_ev -46548.53568

PM7_Dipole_Debye 7.57822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 463.82

PM7_COSMO_Volue_cubic_ang 528.22

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.7169864802403514

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

SMILES c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)C4(CCOCC4)C

Canonical_SMILES O=C(NC(=O)C1(C)CCOCC1)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C

InChI 1/C23H26N6O4/c1-15-19(33-17-6-9-24-18(12-17)16-13-25-29(3)14-16)4-5-20(26-15)27-22(31)28-21(30)23(2)7-10-32-11-8-23/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H2,26,27,28,30,31)/f/h27-28H

InChI_3D 1S/C23H26N6O4/c1-15-19(33-17-6-9-24-18(12-17)16-13-25-29(3)14-16)4-5-20(26-15)27-22(31)28-21(30)23(2)7-10-32-11-8-23/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H2,26,27,28,30,31)

AuxInfo 1/1/N:21,22,23,1,2,3,16,17,5,18,19,4,6,7,12,8,10,11,9,13,14,15,20,24,25,26,28,29,27,30,31,32,33/E:(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;;;s16;s17;s14s16s17;s12;s20;;s5d11;d6;s12d13;s7s23s25;s13s15;s14s15;d14;d15;s18s19;s9s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/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;-1.527,4.8758,0;-2.3886,3.3732,0;.971,5.928,0;-.6606,6.5182,0;1.3129,6.8732,0;-.3186,7.4634,0;-.014,5.7552,0;2.3856,2.3732,0;.5862,4.1114,0;6.6937,-3.6113,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-2.3856,2.3732,0;-1.524,3.8758,0;-2.3945,5.3732,0;-3.2561,3.8707,0;.6698,7.6458,0;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;.971,5.428,0;1.4635,5.8417,0;-1.0943,6.7669,0;-.9805,6.1339,0;1.7459,6.6233,0;1.635,7.2556,0;-.3216,7.9634,0;-.8114,7.5483,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.1165,3.9399,0;1.0559,4.2829,0;.7577,3.6417,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-2.8179,2.1219,0;-1.0903,3.6271,0;

Duplicates CHEMBL5197168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.sdf

Formula	C₂₃H₂₆N₆O₄
MW	450.5
InChIKey	CIQLUWGXRPQJFF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
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	2.21
logP	3.9065
PSA	120.26
MR	121.253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.31146
PM7_Total_Energy_ev	-5472.97762
PM7_Electronic_Energy_ev	-46548.53568
PM7_Dipole_Debye	7.57822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	463.82
PM7_COSMO_Volue_cubic_ang	528.22
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.7169864802403514
OPENEYE_Name	4-methyl-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]tetrahydropyran-4-carboxamide
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)C4(CCOCC4)C
Canonical_SMILES	O=C(NC(=O)C1(C)CCOCC1)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C
InChI	1/C23H26N6O4/c1-15-19(33-17-6-9-24-18(12-17)16-13-25-29(3)14-16)4-5-20(26-15)27-22(31)28-21(30)23(2)7-10-32-11-8-23/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H2,26,27,28,30,31)/f/h27-28H
InChI_3D	1S/C23H26N6O4/c1-15-19(33-17-6-9-24-18(12-17)16-13-25-29(3)14-16)4-5-20(26-15)27-22(31)28-21(30)23(2)7-10-32-11-8-23/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H2,26,27,28,30,31)
AuxInfo	1/1/N:21,22,23,1,2,3,16,17,5,18,19,4,6,7,12,8,10,11,9,13,14,15,20,24,25,26,28,29,27,30,31,32,33/E:(7,8)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;;;s16;s17;s14s16s17;s12;s20;;s5d11;d6;s12d13;s7s23s25;s13s15;s14s15;d14;d15;s18s19;s9s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/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;-1.527,4.8758,0;-2.3886,3.3732,0;.971,5.928,0;-.6606,6.5182,0;1.3129,6.8732,0;-.3186,7.4634,0;-.014,5.7552,0;2.3856,2.3732,0;.5862,4.1114,0;6.6937,-3.6113,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-2.3856,2.3732,0;-1.524,3.8758,0;-2.3945,5.3732,0;-3.2561,3.8707,0;.6698,7.6458,0;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;.971,5.428,0;1.4635,5.8417,0;-1.0943,6.7669,0;-.9805,6.1339,0;1.7459,6.6233,0;1.635,7.2556,0;-.3216,7.9634,0;-.8114,7.5483,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.1165,3.9399,0;1.0559,4.2829,0;.7577,3.6417,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-2.8179,2.1219,0;-1.0903,3.6271,0;
Duplicates	CHEMBL5197168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197168.sdf