CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195046 (2537710)

Formula C₂₅H₂₆N₆O₂

MW 442.52

InChIKey IAZIFQDRGCQEFC-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

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 3.09

logP 3.8707

PSA 104.7

MR 127.127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.77298

PM7_Total_Energy_ev -5128.21862

PM7_Electronic_Energy_ev -45232.58773

PM7_Dipole_Debye 4.51399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 460.95

PM7_COSMO_Volue_cubic_ang 541.06

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.4186199846135636

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-methyl-pyrazole-3-carboxamide

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3c(n[nH]c3C)C)NC(=O)c4ccnn4C

Canonical_SMILES O=C([C@@H](NC(=O)c1ccnn1C)Cc1ccccc1)Nc1ccc(cc1)c1c(C)n[nH]c1C

InChI 1/C25H26N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h4-14,21H,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/f/h27-29H

InChI_3D 1S/C25H26N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h4-14,21H,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t21-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,6,7,4,5,8,9,10,11,24,17,18,14,12,15,25,16,13,20,19,26,30,31,27,28,29,33,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)(29,30)/F:22,21,23,1,2,3,6,7,4,5,8,9,10,11,24,18,17,14,12,15,25,16,13,20,19,26,30,31,28,27,29,33,32/E:(5,6)(7,8)(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;s12;d6s7;s8d9;d10;s13;d13;s16;;s17;s18;;s14;s20s24;d11;d17;s18s27;s16s23s26;s15s20;s19s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s30;s31;/rC:-2.0873,-5.326,0;-1.1754,-5.7364,0;-2.1936,-4.3316,0;4.1233,-5.781,0;2.7184,-6.7991,0;-.3615,-5.1466,0;-1.3796,-3.7417,0;3.5334,-4.9671,0;2.1285,-5.9852,0;;-.3065,.9518,0;3.7128,-6.6929,0;4.2996,-7.5026,0;-.4595,-4.1462,0;2.5331,-5.065,0;1.0015,0,0;5.2995,-7.5051,0;3.9902,-8.4551,0;1.5883,-.8097,0;2.3541,-3.3422,0;5.8869,-6.6958,0;3.0388,-8.7631,0;2.2648,1.2595,0;.9576,-3.1193,0;1.7673,-2.5325,0;.5008,1.5426,0;5.612,-8.4554,0;4.7991,-9.0457,0;1.3133,.9518,0;1.9462,-4.2553,0;1.1805,-1.7228,0;2.583,-.7064,0;3.3487,-3.2389,0;-2.4922,-5.6194,0;-1.1245,-6.2338,0;-2.6504,-4.1283,0;4.6207,-5.73,0;2.5151,-7.2559,0;.0944,-5.3519,0;-1.4328,-3.2445,0;3.7387,-4.5111,0;1.6314,-6.0383,0;-.2944,-.4041,0;-.7821,1.1061,0;5.4822,-6.4021,0;6.2915,-6.9895,0;6.1806,-6.2911,0;3.1928,-9.2388,0;2.8848,-8.2874,0;2.5631,-8.9171,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.251,-3.5242,0;.6641,-2.7145,0;2.1721,-2.2391,0;4.7985,-9.5457,0;1.4489,-4.307,0;.6831,-1.7744,0;

Duplicates CHEMBL5195046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.sdf

Formula	C₂₅H₂₆N₆O₂
MW	442.52
InChIKey	IAZIFQDRGCQEFC-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
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	3.09
logP	3.8707
PSA	104.7
MR	127.127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.77298
PM7_Total_Energy_ev	-5128.21862
PM7_Electronic_Energy_ev	-45232.58773
PM7_Dipole_Debye	4.51399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	460.95
PM7_COSMO_Volue_cubic_ang	541.06
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.4186199846135636
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)anilino]-2-oxo-ethyl]-2-methyl-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3c(n[nH]c3C)C)NC(=O)c4ccnn4C
Canonical_SMILES	O=C([C@@H](NC(=O)c1ccnn1C)Cc1ccccc1)Nc1ccc(cc1)c1c(C)n[nH]c1C
InChI	1/C25H26N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h4-14,21H,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/f/h27-29H
InChI_3D	1S/C25H26N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h4-14,21H,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t21-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,6,7,4,5,8,9,10,11,24,17,18,14,12,15,25,16,13,20,19,26,30,31,27,28,29,33,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)(29,30)/F:22,21,23,1,2,3,6,7,4,5,8,9,10,11,24,18,17,14,12,15,25,16,13,20,19,26,30,31,28,27,29,33,32/E:(5,6)(7,8)(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s10;s4d5;s12;d6s7;s8d9;d10;s13;d13;s16;;s17;s18;;s14;s20s24;d11;d17;s18s27;s16s23s26;s15s20;s19s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s30;s31;/rC:-2.0873,-5.326,0;-1.1754,-5.7364,0;-2.1936,-4.3316,0;4.1233,-5.781,0;2.7184,-6.7991,0;-.3615,-5.1466,0;-1.3796,-3.7417,0;3.5334,-4.9671,0;2.1285,-5.9852,0;;-.3065,.9518,0;3.7128,-6.6929,0;4.2996,-7.5026,0;-.4595,-4.1462,0;2.5331,-5.065,0;1.0015,0,0;5.2995,-7.5051,0;3.9902,-8.4551,0;1.5883,-.8097,0;2.3541,-3.3422,0;5.8869,-6.6958,0;3.0388,-8.7631,0;2.2648,1.2595,0;.9576,-3.1193,0;1.7673,-2.5325,0;.5008,1.5426,0;5.612,-8.4554,0;4.7991,-9.0457,0;1.3133,.9518,0;1.9462,-4.2553,0;1.1805,-1.7228,0;2.583,-.7064,0;3.3487,-3.2389,0;-2.4922,-5.6194,0;-1.1245,-6.2338,0;-2.6504,-4.1283,0;4.6207,-5.73,0;2.5151,-7.2559,0;.0944,-5.3519,0;-1.4328,-3.2445,0;3.7387,-4.5111,0;1.6314,-6.0383,0;-.2944,-.4041,0;-.7821,1.1061,0;5.4822,-6.4021,0;6.2915,-6.9895,0;6.1806,-6.2911,0;3.1928,-9.2388,0;2.8848,-8.2874,0;2.5631,-8.9171,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.251,-3.5242,0;.6641,-2.7145,0;2.1721,-2.2391,0;4.7985,-9.5457,0;1.4489,-4.307,0;.6831,-1.7744,0;
Duplicates	CHEMBL5195046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195046.sdf