CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192531 (2534926)

Formula C₂₂H₂₆N₆O₃

MW 422.49

InChIKey URZFDLKDKFIRGI-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

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 3.2

logP 4.3899

PSA 111.03

MR 117.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.31408

PM7_Total_Energy_ev -5055.24504

PM7_Electronic_Energy_ev -42312.18099

PM7_Dipole_Debye 7.80318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 456.87

PM7_COSMO_Volue_cubic_ang 513.72

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.669016141184653

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

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

Canonical_SMILES CCc1nc(ccc1Oc1ccnc(c1)c1cnn(c1)C)NC(=O)NC(=O)C(C)(C)C

InChI 1/C22H26N6O3/c1-6-16-18(7-8-19(25-16)26-21(30)27-20(29)22(2,3)4)31-15-9-10-23-17(11-15)14-12-24-28(5)13-14/h7-13H,6H2,1-5H3,(H2,25,26,27,29,30)/f/h26-27H

InChI_3D 1S/C22H26N6O3/c1-6-16-18(7-8-19(25-16)26-21(30)27-20(29)22(2,3)4)31-15-9-10-23-17(11-15)14-12-24-28(5)13-14/h7-13H,6H2,1-5H3,(H2,25,26,27,29,30)

AuxInfo 1/1/N:16,17,18,19,20,21,1,2,3,5,4,6,7,8,10,12,11,9,13,14,15,22,23,24,25,27,28,26,29,30,31/E:(2,3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;;;;;;s12s16;s14s17s18s19;s5d11;d6;s12d13;s7s20s24;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;s21;s21;s27;s28;/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;2.6025,2.4976,0;-.5144,5.8698,0;.4907,4.1407,0;.8527,5.5078,0;6.6937,-3.6113,0;1.735,2.0001,0;-.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;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-.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;1.9837,1.5664,0;1.4863,2.4339,0;-2.1673,1.7489,0;-.4397,3.254,0;

Duplicates CHEMBL5192531

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.sdf

Formula	C₂₂H₂₆N₆O₃
MW	422.49
InChIKey	URZFDLKDKFIRGI-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
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	3.2
logP	4.3899
PSA	111.03
MR	117.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.31408
PM7_Total_Energy_ev	-5055.24504
PM7_Electronic_Energy_ev	-42312.18099
PM7_Dipole_Debye	7.80318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	456.87
PM7_COSMO_Volue_cubic_ang	513.72
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.669016141184653
OPENEYE_Name	~{N}-[[6-ethyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]-2,2-dimethyl-propanamide
SMILES	c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)CC)NC(=O)NC(=O)C(C)(C)C
Canonical_SMILES	CCc1nc(ccc1Oc1ccnc(c1)c1cnn(c1)C)NC(=O)NC(=O)C(C)(C)C
InChI	1/C22H26N6O3/c1-6-16-18(7-8-19(25-16)26-21(30)27-20(29)22(2,3)4)31-15-9-10-23-17(11-15)14-12-24-28(5)13-14/h7-13H,6H2,1-5H3,(H2,25,26,27,29,30)/f/h26-27H
InChI_3D	1S/C22H26N6O3/c1-6-16-18(7-8-19(25-16)26-21(30)27-20(29)22(2,3)4)31-15-9-10-23-17(11-15)14-12-24-28(5)13-14/h7-13H,6H2,1-5H3,(H2,25,26,27,29,30)
AuxInfo	1/1/N:16,17,18,19,20,21,1,2,3,5,4,6,7,8,10,12,11,9,13,14,15,22,23,24,25,27,28,26,29,30,31/E:(2,3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;;;;;;s12s16;s14s17s18s19;s5d11;d6;s12d13;s7s20s24;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;s21;s21;s27;s28;/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;2.6025,2.4976,0;-.5144,5.8698,0;.4907,4.1407,0;.8527,5.5078,0;6.6937,-3.6113,0;1.735,2.0001,0;-.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;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-.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;1.9837,1.5664,0;1.4863,2.4339,0;-2.1673,1.7489,0;-.4397,3.254,0;
Duplicates	CHEMBL5192531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192531.sdf