CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192915 (2535362)

Formula C₂₂H₂₂ClN₅O₂

MW 423.9

InChIKey NCUHRUDZAOKECU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.12068

PSA 92.83

MR 114.987

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.86962

PM7_Total_Energy_ev -4786.00177

PM7_Electronic_Energy_ev -38655.53869

PM7_Dipole_Debye 5.50871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 441.28

PM7_COSMO_Volue_cubic_ang 506.04

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.6469435837851796

OPENEYE_Name ~{N}-~{tert}-butyl-6-[1-(3-chloro-4-cyano-phenyl)-3,5-dimethyl-pyrazol-4-yl]oxy-pyridine-3-carboxamide

SMILES C(#N)c1ccc(cc1Cl)n2c(c(c(n2)C)Oc3ccc(cn3)C(=O)NC(C)(C)C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)n1nc(c(c1C)Oc1ccc(cn1)C(=O)NC(C)(C)C)C

InChI 1/C22H22ClN5O2/c1-13-20(14(2)28(27-13)17-8-6-15(11-24)18(23)10-17)30-19-9-7-16(12-25-19)21(29)26-22(3,4)5/h6-10,12H,1-5H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H22ClN5O2/c1-13-20(14(2)28(27-13)17-8-6-15(11-24)18(23)10-17)30-19-9-7-16(12-25-19)21(29)26-22(3,4)5/h6-10,12H,1-5H3,(H,26,29)

AuxInfo 1/1/N:17,18,19,20,21,2,3,4,5,6,1,7,13,14,8,9,10,12,15,11,16,22,30,23,24,27,25,26,28,29/E:(3,4,5)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s1s2;s3d7;s4d6;;s6d8;s11;d11;s5;s9;s13;s14;;;;s19s20s21;t1;s7d15;d13;s10s14s25;s16s22;d16;s11s15;s12;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-5.2547,8.1499,0;-3.6685,7.4468,0;;-3.0817,6.637,0;-.8675,.4975,0;-4.4839,5.6149,0;.8675,1.5027,0;-4.668,7.3401,0;.8675,.4975,0;-3.4844,5.7216,0;-2.3886,3.3732,0;-5.0808,6.4237,0;-1.5821,3.9644,0;-3.1998,3.9606,0;-.8675,1.5027,0;2.3818,-.3797,0;-.6307,3.6566,0;-4.1499,3.6488,0;4.9791,-.8835,0;4.6151,.4831,0;3.6126,-1.2475,0;4.1138,-.3822,0;-5.8414,8.9598,0;0,2.0104,0;-1.8895,4.9164,0;-2.8941,4.9144,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;-6.0751,6.3175,0;-3.4652,7.9036,0;0,-.5,0;-2.5845,6.69,0;-1.3001,.2469,0;-4.6852,5.1572,0;1.3012,1.7514,0;-.7846,3.1808,0;-.4768,4.1323,0;-.155,3.5026,0;-4.3058,4.1239,0;-3.9941,3.1738,0;-4.625,3.493,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;5.0477,.2325,0;4.1824,.7337,0;4.8657,.9157,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;3.2492,.619,0;

Duplicates CHEMBL5192915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.sdf

Formula	C₂₂H₂₂ClN₅O₂
MW	423.9
InChIKey	NCUHRUDZAOKECU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.12068
PSA	92.83
MR	114.987
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.86962
PM7_Total_Energy_ev	-4786.00177
PM7_Electronic_Energy_ev	-38655.53869
PM7_Dipole_Debye	5.50871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	441.28
PM7_COSMO_Volue_cubic_ang	506.04
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.6469435837851796
OPENEYE_Name	~{N}-~{tert}-butyl-6-[1-(3-chloro-4-cyano-phenyl)-3,5-dimethyl-pyrazol-4-yl]oxy-pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)n2c(c(c(n2)C)Oc3ccc(cn3)C(=O)NC(C)(C)C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)n1nc(c(c1C)Oc1ccc(cn1)C(=O)NC(C)(C)C)C
InChI	1/C22H22ClN5O2/c1-13-20(14(2)28(27-13)17-8-6-15(11-24)18(23)10-17)30-19-9-7-16(12-25-19)21(29)26-22(3,4)5/h6-10,12H,1-5H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H22ClN5O2/c1-13-20(14(2)28(27-13)17-8-6-15(11-24)18(23)10-17)30-19-9-7-16(12-25-19)21(29)26-22(3,4)5/h6-10,12H,1-5H3,(H,26,29)
AuxInfo	1/1/N:17,18,19,20,21,2,3,4,5,6,1,7,13,14,8,9,10,12,15,11,16,22,30,23,24,27,25,26,28,29/E:(3,4,5)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s1s2;s3d7;s4d6;;s6d8;s11;d11;s5;s9;s13;s14;;;;s19s20s21;t1;s7d15;d13;s10s14s25;s16s22;d16;s11s15;s12;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-5.2547,8.1499,0;-3.6685,7.4468,0;;-3.0817,6.637,0;-.8675,.4975,0;-4.4839,5.6149,0;.8675,1.5027,0;-4.668,7.3401,0;.8675,.4975,0;-3.4844,5.7216,0;-2.3886,3.3732,0;-5.0808,6.4237,0;-1.5821,3.9644,0;-3.1998,3.9606,0;-.8675,1.5027,0;2.3818,-.3797,0;-.6307,3.6566,0;-4.1499,3.6488,0;4.9791,-.8835,0;4.6151,.4831,0;3.6126,-1.2475,0;4.1138,-.3822,0;-5.8414,8.9598,0;0,2.0104,0;-1.8895,4.9164,0;-2.8941,4.9144,0;3.2485,.119,0;2.3803,-1.3797,0;-2.3856,2.3732,0;-6.0751,6.3175,0;-3.4652,7.9036,0;0,-.5,0;-2.5845,6.69,0;-1.3001,.2469,0;-4.6852,5.1572,0;1.3012,1.7514,0;-.7846,3.1808,0;-.4768,4.1323,0;-.155,3.5026,0;-4.3058,4.1239,0;-3.9941,3.1738,0;-4.625,3.493,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;5.0477,.2325,0;4.1824,.7337,0;4.8657,.9157,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;3.2492,.619,0;
Duplicates	CHEMBL5192915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192915.sdf