CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198756 (2541687)

Formula C₂₆H₂₇N₅O₃

MW 457.53

InChIKey IKFHJYIVYYFDCA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.3121

PSA 91.04

MR 129.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.4925

PM7_Total_Energy_ev -5373.11874

PM7_Electronic_Energy_ev -49698.46831

PM7_Dipole_Debye 4.13154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 464.11

PM7_COSMO_Volue_cubic_ang 578.53

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.849080584885514

OPENEYE_Name 3-(methoxymethyl)-~{N}-[(6-methyl-3-pyridyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3ccc(nc3)C)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1ccc(nc1)C)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C26H27N5O3/c1-19-6-7-22(13-27-19)14-28-26(33)23-17-31(29-24(23)18-34-2)16-21-10-8-20(9-11-21)15-30-12-4-3-5-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C26H27N5O3/c1-19-6-7-22(13-27-19)14-28-26(33)23-17-31(29-24(23)18-34-2)16-21-10-8-20(9-11-21)15-30-12-4-3-5-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,28,33)

AuxInfo 1/1/N:21,22,15,17,16,6,5,3,4,1,2,18,7,25,24,23,8,26,13,11,10,12,9,14,19,20,27,31,28,30,29,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s5d7;s6;s9;;d15;s15;d17;s16;s9;s13;;s10;s11;s12;s14;s7d13;d14;s8s23s28;s18s19s24;s20s25;d19;d20;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:7.2192,-3.6458,0;5.6331,-4.3491,0;7.6266,-4.5647,0;6.0405,-5.268,0;;-.8675,.4975,0;.8675,1.5027,0;4.4347,-1.5036,0;4.3301,-.5075,0;6.2245,-3.5426,0;7.0394,-5.3805,0;.8675,.4975,0;-.8675,1.5027,0;5.2448,-.1033,0;8.6649,-9.0467,0;7.6702,-8.9435,0;9.2563,-8.2402,0;8.8489,-7.3213,0;7.2628,-8.0246,0;3.4648,-.0063,0;-1.735,2.0001,0;5.8677,2.8313,0;5.8192,-2.6285,0;7.4447,-6.2947,0;1.7328,-.0038,0;5.4524,.8749,0;0,2.0104,0;5.9166,-.8446,0;5.4138,-1.7143,0;7.85,-7.2088,0;2.5981,-.505,0;6.2681,-7.9214,0;3.4663,.9937,0;5.66,1.8531,0;7.5131,-3.2413,0;5.136,-4.2953,0;8.124,-4.6163,0;5.7448,-5.6712,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0627,-1.8376,0;8.8676,-9.5038,0;7.3763,-9.348,0;9.7534,-8.294,0;9.1446,-6.9181,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.3786,2.9351,0;6.3568,2.7275,0;5.9715,3.3204,0;5.3621,-2.8311,0;6.2763,-2.4258,0;7.9018,-6.092,0;6.9876,-6.4973,0;1.9834,.4289,0;1.4822,-.4364,0;4.9633,.9787,0;5.9415,.771,0;2.5974,-1.005,0;

Duplicates CHEMBL5198756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.sdf

Formula	C₂₆H₂₇N₅O₃
MW	457.53
InChIKey	IKFHJYIVYYFDCA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.3121
PSA	91.04
MR	129.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.4925
PM7_Total_Energy_ev	-5373.11874
PM7_Electronic_Energy_ev	-49698.46831
PM7_Dipole_Debye	4.13154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	464.11
PM7_COSMO_Volue_cubic_ang	578.53
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.849080584885514
OPENEYE_Name	3-(methoxymethyl)-~{N}-[(6-methyl-3-pyridyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3ccc(nc3)C)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1ccc(nc1)C)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C26H27N5O3/c1-19-6-7-22(13-27-19)14-28-26(33)23-17-31(29-24(23)18-34-2)16-21-10-8-20(9-11-21)15-30-12-4-3-5-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H27N5O3/c1-19-6-7-22(13-27-19)14-28-26(33)23-17-31(29-24(23)18-34-2)16-21-10-8-20(9-11-21)15-30-12-4-3-5-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,28,33)
AuxInfo	1/1/N:21,22,15,17,16,6,5,3,4,1,2,18,7,25,24,23,8,26,13,11,10,12,9,14,19,20,27,31,28,30,29,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s5d7;s6;s9;;d15;s15;d17;s16;s9;s13;;s10;s11;s12;s14;s7d13;d14;s8s23s28;s18s19s24;s20s25;d19;d20;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:7.2192,-3.6458,0;5.6331,-4.3491,0;7.6266,-4.5647,0;6.0405,-5.268,0;;-.8675,.4975,0;.8675,1.5027,0;4.4347,-1.5036,0;4.3301,-.5075,0;6.2245,-3.5426,0;7.0394,-5.3805,0;.8675,.4975,0;-.8675,1.5027,0;5.2448,-.1033,0;8.6649,-9.0467,0;7.6702,-8.9435,0;9.2563,-8.2402,0;8.8489,-7.3213,0;7.2628,-8.0246,0;3.4648,-.0063,0;-1.735,2.0001,0;5.8677,2.8313,0;5.8192,-2.6285,0;7.4447,-6.2947,0;1.7328,-.0038,0;5.4524,.8749,0;0,2.0104,0;5.9166,-.8446,0;5.4138,-1.7143,0;7.85,-7.2088,0;2.5981,-.505,0;6.2681,-7.9214,0;3.4663,.9937,0;5.66,1.8531,0;7.5131,-3.2413,0;5.136,-4.2953,0;8.124,-4.6163,0;5.7448,-5.6712,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0627,-1.8376,0;8.8676,-9.5038,0;7.3763,-9.348,0;9.7534,-8.294,0;9.1446,-6.9181,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.3786,2.9351,0;6.3568,2.7275,0;5.9715,3.3204,0;5.3621,-2.8311,0;6.2763,-2.4258,0;7.9018,-6.092,0;6.9876,-6.4973,0;1.9834,.4289,0;1.4822,-.4364,0;4.9633,.9787,0;5.9415,.771,0;2.5974,-1.005,0;
Duplicates	CHEMBL5198756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198756.sdf