CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198301 (2541215)

Formula C₂₄H₂₀ClFN₄O₂

MW 450.9

InChIKey LFSHRVHJLSVHCM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.2548

PSA 68.92

MR 120.436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.16775

PM7_Total_Energy_ev -5284.30239

PM7_Electronic_Energy_ev -41917.94212

PM7_Dipole_Debye 1.74131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 454.14

PM7_COSMO_Volue_cubic_ang 518.3

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.9645447545717034

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

SMILES c1cc(c(c(c1)Cl)CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4ccccc4=O)F

Canonical_SMILES O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1c(F)cccc1Cl

InChI 1/C24H20ClFN4O2/c25-21-4-3-5-22(26)20(21)13-27-24(32)19-12-28-30(16-19)15-18-9-7-17(8-10-18)14-29-11-2-1-6-23(29)31/h1-12,16H,13-15H2,(H,27,32)/f/h27H

InChI_3D 1S/C24H20ClFN4O2/c25-21-4-3-5-22(26)20(21)13-27-24(32)19-12-28-30(16-19)15-18-9-7-17(8-10-18)14-29-11-2-1-6-23(29)31/h1-12,16H,13-15H2,(H,27,32)

AuxInfo 1/1/N:16,18,1,7,6,17,4,5,2,3,19,8,24,23,22,9,12,11,10,13,15,14,20,21,32,31,28,25,27,26,29,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;;s6d13;d7s13;;d16;s16;d18;s17;s10;s11;s12;s13;d8;s9s22s25;s19s20s23;s21s24;d20;d21;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s28;/rC:-4.4456,13.5023,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8469,12.5864,0;-3.4462,13.6105,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-4.259,11.7774,0;-2.8482,12.8026,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-4.6643,10.8632,0;-1.854,12.9101,0;-4.7413,13.9055,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.344,12.5326,0;-3.2456,14.0684,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-2.2872,9.8108,0;

Duplicates CHEMBL5198301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.sdf

Formula	C₂₄H₂₀ClFN₄O₂
MW	450.9
InChIKey	LFSHRVHJLSVHCM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.2548
PSA	68.92
MR	120.436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.16775
PM7_Total_Energy_ev	-5284.30239
PM7_Electronic_Energy_ev	-41917.94212
PM7_Dipole_Debye	1.74131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	454.14
PM7_COSMO_Volue_cubic_ang	518.3
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.9645447545717034
OPENEYE_Name	~{N}-[(2-chloro-6-fluoro-phenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(c(c(c1)Cl)CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4ccccc4=O)F
Canonical_SMILES	O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1c(F)cccc1Cl
InChI	1/C24H20ClFN4O2/c25-21-4-3-5-22(26)20(21)13-27-24(32)19-12-28-30(16-19)15-18-9-7-17(8-10-18)14-29-11-2-1-6-23(29)31/h1-12,16H,13-15H2,(H,27,32)/f/h27H
InChI_3D	1S/C24H20ClFN4O2/c25-21-4-3-5-22(26)20(21)13-27-24(32)19-12-28-30(16-19)15-18-9-7-17(8-10-18)14-29-11-2-1-6-23(29)31/h1-12,16H,13-15H2,(H,27,32)
AuxInfo	1/1/N:16,18,1,7,6,17,4,5,2,3,19,8,24,23,22,9,12,11,10,13,15,14,20,21,32,31,28,25,27,26,29,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;;s6d13;d7s13;;d16;s16;d18;s17;s10;s11;s12;s13;d8;s9s22s25;s19s20s23;s21s24;d20;d21;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s28;/rC:-4.4456,13.5023,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8469,12.5864,0;-3.4462,13.6105,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-4.259,11.7774,0;-2.8482,12.8026,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-4.6643,10.8632,0;-1.854,12.9101,0;-4.7413,13.9055,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.344,12.5326,0;-3.2456,14.0684,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-2.2872,9.8108,0;
Duplicates	CHEMBL5198301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198301.sdf