CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190641_t1 (2532889)

Formula C₂₆H₂₇N₃O₄

MW 445.52

InChIKey UGVKHMSVKUQKCN-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.621

PSA 84.83

MR 129.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.35985

PM7_Total_Energy_ev -5296.0087

PM7_Electronic_Energy_ev -48170.66037

PM7_Dipole_Debye 8.08096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.028

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 449.2

PM7_COSMO_Volue_cubic_ang 540.47

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.028

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 2.8563505799971707

OPENEYE_Name ~{N}-[2-(1-ethylpropoxy)-5-methyl-4-phenoxy-phenyl]-2-oxo-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide

SMILES c1ccc(cc1)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4[nH]c3=O)OC(CC)CC

Canonical_SMILES CCC(Oc1cc(Oc2ccccc2)c(cc1NC(=O)c1c(=O)[nH]n2c1cccc2)C)CC

InChI 1/C26H27N3O4/c1-4-18(5-2)32-23-16-22(33-19-11-7-6-8-12-19)17(3)15-20(23)27-25(30)24-21-13-9-10-14-29(21)28-26(24)31/h6-16,18H,4-5H2,1-3H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H27N3O4/c1-4-18(5-2)32-23-16-22(33-19-11-7-6-8-12-19)17(3)15-20(23)27-25(30)24-21-13-9-10-14-29(21)28-26(24)31/h6-16,18H,4-5H2,1-3H3,(H,27,30)(H,28,31)

AuxInfo 1/1/N:22,23,21,24,25,1,2,3,17,18,4,5,16,19,6,7,9,26,11,10,14,12,13,8,20,15,29,27,28,30,31,33,32/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6;d4s5;d7s9;s7d10;d8;s8;s14;d16;s17;d18;s8;s9;;;s22;s23;s24s25;s15;s14s19s27;s10s20;d20;d15;s11s12;s13s26;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:8.8809,6.081,0;8.5788,5.1277,0;8.2106,6.8232,0;7.5965,4.9144,0;7.2283,6.6099,0;3.6153,3.166,0;5.576,3.5857,0;2.6938,.311,0;3.9243,4.1171,0;4.2901,2.421,0;6.9162,5.6544,0;4.9012,4.3307,0;5.2739,2.627,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;3.253,4.8583,0;8.8778,2.5181,0;7.3442,.1415,0;7.9002,2.3074,0;7.1334,1.1191,0;6.9227,2.0966,0;2.6938,-1.3184,0;1.736,-1.0071,0;3.981,1.4699,0;2.3337,2.0052,0;4.2858,-.5035,0;5.2061,5.2831,0;5.9451,1.8858,0;9.3695,6.1871,0;8.9155,4.7581,0;8.3638,7.2992,0;7.4454,4.4378,0;6.8932,6.981,0;3.1263,3.0613,0;6.0645,3.6925,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8824,4.5226,0;3.6236,5.1939,0;2.9173,5.2289,0;8.7724,3.0069,0;8.9831,2.0293,0;9.3665,2.6235,0;7.833,.2469,0;6.8554,.0361,0;7.4496,-.3473,0;8.0056,1.8186,0;7.7948,2.7961,0;7.6222,1.2244,0;6.6447,1.0137,0;6.8173,2.5854,0;2.8483,-1.7939,0;4.3156,1.0983,0;

Duplicates CHEMBL5190641_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.sdf

Formula	C₂₆H₂₇N₃O₄
MW	445.52
InChIKey	UGVKHMSVKUQKCN-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.621
PSA	84.83
MR	129.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.35985
PM7_Total_Energy_ev	-5296.0087
PM7_Electronic_Energy_ev	-48170.66037
PM7_Dipole_Debye	8.08096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.028
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	449.2
PM7_COSMO_Volue_cubic_ang	540.47
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.028
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	2.8563505799971707
OPENEYE_Name	~{N}-[2-(1-ethylpropoxy)-5-methyl-4-phenoxy-phenyl]-2-oxo-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4[nH]c3=O)OC(CC)CC
Canonical_SMILES	CCC(Oc1cc(Oc2ccccc2)c(cc1NC(=O)c1c(=O)[nH]n2c1cccc2)C)CC
InChI	1/C26H27N3O4/c1-4-18(5-2)32-23-16-22(33-19-11-7-6-8-12-19)17(3)15-20(23)27-25(30)24-21-13-9-10-14-29(21)28-26(24)31/h6-16,18H,4-5H2,1-3H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H27N3O4/c1-4-18(5-2)32-23-16-22(33-19-11-7-6-8-12-19)17(3)15-20(23)27-25(30)24-21-13-9-10-14-29(21)28-26(24)31/h6-16,18H,4-5H2,1-3H3,(H,27,30)(H,28,31)
AuxInfo	1/1/N:22,23,21,24,25,1,2,3,17,18,4,5,16,19,6,7,9,26,11,10,14,12,13,8,20,15,29,27,28,30,31,33,32/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6;d4s5;d7s9;s7d10;d8;s8;s14;d16;s17;d18;s8;s9;;;s22;s23;s24s25;s15;s14s19s27;s10s20;d20;d15;s11s12;s13s26;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:8.8809,6.081,0;8.5788,5.1277,0;8.2106,6.8232,0;7.5965,4.9144,0;7.2283,6.6099,0;3.6153,3.166,0;5.576,3.5857,0;2.6938,.311,0;3.9243,4.1171,0;4.2901,2.421,0;6.9162,5.6544,0;4.9012,4.3307,0;5.2739,2.627,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;3.253,4.8583,0;8.8778,2.5181,0;7.3442,.1415,0;7.9002,2.3074,0;7.1334,1.1191,0;6.9227,2.0966,0;2.6938,-1.3184,0;1.736,-1.0071,0;3.981,1.4699,0;2.3337,2.0052,0;4.2858,-.5035,0;5.2061,5.2831,0;5.9451,1.8858,0;9.3695,6.1871,0;8.9155,4.7581,0;8.3638,7.2992,0;7.4454,4.4378,0;6.8932,6.981,0;3.1263,3.0613,0;6.0645,3.6925,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8824,4.5226,0;3.6236,5.1939,0;2.9173,5.2289,0;8.7724,3.0069,0;8.9831,2.0293,0;9.3665,2.6235,0;7.833,.2469,0;6.8554,.0361,0;7.4496,-.3473,0;8.0056,1.8186,0;7.7948,2.7961,0;7.6222,1.2244,0;6.6447,1.0137,0;6.8173,2.5854,0;2.8483,-1.7939,0;4.3156,1.0983,0;
Duplicates	CHEMBL5190641_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190641_t1.sdf