CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198373 (2541298)

Formula C₂₃H₂₅N₅O₃

MW 419.48

InChIKey DLXWIHGQLIKJAP-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0633

PSA 108.88

MR 119.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.4467

PM7_Total_Energy_ev -4978.69201

PM7_Electronic_Energy_ev -43595.55418

PM7_Dipole_Debye 7.13526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 434.2

PM7_COSMO_Volue_cubic_ang 511.18

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.552247946484132

OPENEYE_Name 1-benzyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-methyl-3-(prop-2-enoylamino)pyrazole-4-carboxamide

SMILES c1ccc(cc1)Cn2c(c(c(n2)NC(=O)C=C)C(=O)NCc3c(cc([nH]c3=O)C)C)C

Canonical_SMILES C=CC(=O)Nc1nn(c(c1C(=O)NCc1c(C)cc([nH]c1=O)C)C)Cc1ccccc1

InChI 1/C23H25N5O3/c1-5-19(29)26-21-20(16(4)28(27-21)13-17-9-7-6-8-10-17)23(31)24-12-18-14(2)11-15(3)25-22(18)30/h5-11H,1,12-13H2,2-4H3,(H,24,31)(H,25,30)(H,26,27,29)/f/h24-26H

InChI_3D 1S/C23H25N5O3/c1-5-19(29)26-21-20(16(4)28(27-21)13-17-9-7-6-8-10-17)23(31)24-12-18-14(2)11-15(3)25-22(18)30/h5-11H,1,12-13H2,2-4H3,(H,24,31)(H,25,30)(H,26,27,29)

AuxInfo 1/1/N:15,20,21,19,16,1,2,3,4,5,10,23,22,11,13,8,7,12,18,6,9,14,17,28,26,27,24,25,31,29,30/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s10;d11;d10;s12;;d15;s6;s16;s8;s11;s13;s7;s12;d9;s8s22s24;s13s14;s9s18;s17s23;d14;d17;d18;s1;s2;s3;s4;s5;s10;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:9.0369,-1.9322,0;8.4526,-1.1207,0;8.6316,-2.8464,0;7.4527,-1.2244,0;7.6317,-2.9501,0;3.4619,-2.0063,0;7.0372,-2.1396,0;4.378,-1.6014,0;3.5663,-3.0007,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1807,-5.9371,0;3.9759,-4.9583,0;2.5966,-1.505,0;3.0259,-4.6463,0;4.5874,-.6236,0;0,-1,0;-1.735,2.0001,0;6.0426,-2.2428,0;1.7328,-.0038,0;4.5435,-3.2148,0;5.0479,-2.346,0;0,2.0104,0;2.8211,-3.6675,0;2.5981,-.505,0;1.735,2.0001,0;1.7299,-2.0038,0;2.2806,-5.3131,0;9.5342,-1.8806,0;8.6572,-.6645,0;8.9255,-3.2509,0;7.1606,-.8186,0;7.4291,-3.4072,0;-1.3001,.2469,0;4.6558,-6.0932,0;3.8081,-6.2705,0;4.3486,-4.625,0;5.0763,-.7283,0;4.0985,-.5189,0;4.6921,-.1347,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.991,-1.7455,0;6.0942,-2.7401,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;2.346,-3.5115,0;3.0315,-.2556,0;

Duplicates CHEMBL5198373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.sdf

Formula	C₂₃H₂₅N₅O₃
MW	419.48
InChIKey	DLXWIHGQLIKJAP-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0633
PSA	108.88
MR	119.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.4467
PM7_Total_Energy_ev	-4978.69201
PM7_Electronic_Energy_ev	-43595.55418
PM7_Dipole_Debye	7.13526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	434.2
PM7_COSMO_Volue_cubic_ang	511.18
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.552247946484132
OPENEYE_Name	1-benzyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-methyl-3-(prop-2-enoylamino)pyrazole-4-carboxamide
SMILES	c1ccc(cc1)Cn2c(c(c(n2)NC(=O)C=C)C(=O)NCc3c(cc([nH]c3=O)C)C)C
Canonical_SMILES	C=CC(=O)Nc1nn(c(c1C(=O)NCc1c(C)cc([nH]c1=O)C)C)Cc1ccccc1
InChI	1/C23H25N5O3/c1-5-19(29)26-21-20(16(4)28(27-21)13-17-9-7-6-8-10-17)23(31)24-12-18-14(2)11-15(3)25-22(18)30/h5-11H,1,12-13H2,2-4H3,(H,24,31)(H,25,30)(H,26,27,29)/f/h24-26H
InChI_3D	1S/C23H25N5O3/c1-5-19(29)26-21-20(16(4)28(27-21)13-17-9-7-6-8-10-17)23(31)24-12-18-14(2)11-15(3)25-22(18)30/h5-11H,1,12-13H2,2-4H3,(H,24,31)(H,25,30)(H,26,27,29)
AuxInfo	1/1/N:15,20,21,19,16,1,2,3,4,5,10,23,22,11,13,8,7,12,18,6,9,14,17,28,26,27,24,25,31,29,30/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s10;d11;d10;s12;;d15;s6;s16;s8;s11;s13;s7;s12;d9;s8s22s24;s13s14;s9s18;s17s23;d14;d17;d18;s1;s2;s3;s4;s5;s10;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:9.0369,-1.9322,0;8.4526,-1.1207,0;8.6316,-2.8464,0;7.4527,-1.2244,0;7.6317,-2.9501,0;3.4619,-2.0063,0;7.0372,-2.1396,0;4.378,-1.6014,0;3.5663,-3.0007,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1807,-5.9371,0;3.9759,-4.9583,0;2.5966,-1.505,0;3.0259,-4.6463,0;4.5874,-.6236,0;0,-1,0;-1.735,2.0001,0;6.0426,-2.2428,0;1.7328,-.0038,0;4.5435,-3.2148,0;5.0479,-2.346,0;0,2.0104,0;2.8211,-3.6675,0;2.5981,-.505,0;1.735,2.0001,0;1.7299,-2.0038,0;2.2806,-5.3131,0;9.5342,-1.8806,0;8.6572,-.6645,0;8.9255,-3.2509,0;7.1606,-.8186,0;7.4291,-3.4072,0;-1.3001,.2469,0;4.6558,-6.0932,0;3.8081,-6.2705,0;4.3486,-4.625,0;5.0763,-.7283,0;4.0985,-.5189,0;4.6921,-.1347,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.991,-1.7455,0;6.0942,-2.7401,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;2.346,-3.5115,0;3.0315,-.2556,0;
Duplicates	CHEMBL5198373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198373.sdf