CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186260_p0 (2528098)

Formula C₂₀H₂₆ClN₅O₂

MW 403.91

InChIKey NCHPHBZMJYKGME-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.1796

PSA 79.26

MR 113.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.02694

PM7_Total_Energy_ev -4595.568

PM7_Electronic_Energy_ev -38339.94636

PM7_Dipole_Debye 3.84681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 424.08

PM7_COSMO_Volue_cubic_ang 487.96

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.6777586673223506

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)pyrazole-3-carboxamide

SMILES c1cc(ccc1NC(=O)Cn2ccc(n2)C(=O)NC3CCN(CC3)C(C)C)Cl

Canonical_SMILES O=C(Cn1ccc(n1)C(=O)NC1CCN(CC1)C(C)C)Nc1ccc(cc1)Cl

InChI 1/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H

InChI_3D 1S/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)

AuxInfo 1/1/N:17,18,3,4,1,2,12,13,5,14,15,6,19,20,8,7,16,9,11,10,28,24,25,21,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;;;;s12;s13;s12s13;;;s11;s17s18;d9;s6s19s21;s14s15s20;s7s11;s10s16;d10;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;/rC:.5817,-8.6598,0;2.3123,-8.5373,0;.6526,-9.6625,0;2.3833,-9.54,0;2.42,-2.9759,0;2.7947,-3.9047,0;1.4119,-8.1023,0;1.5538,-10.1077,0;1.4227,-3.0477,0;.7807,-2.281,0;2.1698,-6.5449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,3.7604,0;-1,3.7604,0;2.0992,-5.5474,0;0,3.7604,0;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;1.3413,-7.1048,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.069,-6.9825,0;1.6244,-11.1052,0;.1324,-8.4403,0;2.7262,-8.2568,0;.2375,-9.9412,0;2.8335,-9.7575,0;2.6847,-2.5517,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.598,-5.5121,0;1.6005,-5.5827,0;0,4.2604,0;.8917,-6.886,0;1.6161,-1.2553,0;

Duplicates CHEMBL5186260_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.sdf

Formula	C₂₀H₂₆ClN₅O₂
MW	403.91
InChIKey	NCHPHBZMJYKGME-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.1796
PSA	79.26
MR	113.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.02694
PM7_Total_Energy_ev	-4595.568
PM7_Electronic_Energy_ev	-38339.94636
PM7_Dipole_Debye	3.84681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	424.08
PM7_COSMO_Volue_cubic_ang	487.96
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.6777586673223506
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)pyrazole-3-carboxamide
SMILES	c1cc(ccc1NC(=O)Cn2ccc(n2)C(=O)NC3CCN(CC3)C(C)C)Cl
Canonical_SMILES	O=C(Cn1ccc(n1)C(=O)NC1CCN(CC1)C(C)C)Nc1ccc(cc1)Cl
InChI	1/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H
InChI_3D	1S/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)
AuxInfo	1/1/N:17,18,3,4,1,2,12,13,5,14,15,6,19,20,8,7,16,9,11,10,28,24,25,21,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;;;;s12;s13;s12s13;;;s11;s17s18;d9;s6s19s21;s14s15s20;s7s11;s10s16;d10;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;/rC:.5817,-8.6598,0;2.3123,-8.5373,0;.6526,-9.6625,0;2.3833,-9.54,0;2.42,-2.9759,0;2.7947,-3.9047,0;1.4119,-8.1023,0;1.5538,-10.1077,0;1.4227,-3.0477,0;.7807,-2.281,0;2.1698,-6.5449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,3.7604,0;-1,3.7604,0;2.0992,-5.5474,0;0,3.7604,0;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;1.3413,-7.1048,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.069,-6.9825,0;1.6244,-11.1052,0;.1324,-8.4403,0;2.7262,-8.2568,0;.2375,-9.9412,0;2.8335,-9.7575,0;2.6847,-2.5517,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2.598,-5.5121,0;1.6005,-5.5827,0;0,4.2604,0;.8917,-6.886,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5186260_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p0.sdf