CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197532 (2540405)

Formula C₂₃H₂₀ClF₄N₅O

MW 493.9

InChIKey OLMXEDHUPRLENN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.75

logP 6.0832

PSA 64.74

MR 121.862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.08062

PM7_Total_Energy_ev -6449.69161

PM7_Electronic_Energy_ev -54786.25949

PM7_Dipole_Debye 7.72585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 429.67

PM7_COSMO_Volue_cubic_ang 547.65

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.8292602613053335

OPENEYE_Name ~{N}-[4-(4-chloro-2-fluoro-phenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(2-isopropylbenzimidazol-1-yl)acetamide

SMILES c1ccc2c(c1)nc(n2CC(=O)Nc3c(c(nn3C)C(F)(F)F)c4ccc(cc4F)Cl)C(C)C

Canonical_SMILES O=C(Nc1n(C)nc(c1c1ccc(cc1F)Cl)C(F)(F)F)Cn1c(nc2c1cccc2)C(C)C

InChI 1/C23H20ClF4N5O/c1-12(2)21-29-16-6-4-5-7-17(16)33(21)11-18(34)30-22-19(14-9-8-13(24)10-15(14)25)20(23(26,27)28)31-32(22)3/h4-10,12H,11H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C23H20ClF4N5O/c1-12(2)21-29-16-6-4-5-7-17(16)33(21)11-18(34)30-22-19(14-9-8-13(24)10-15(14)25)20(23(26,27)28)31-32(22)3/h4-10,12H,11H2,1-3H3,(H,30,34)

AuxInfo 1/1/N:18,19,20,1,2,4,5,6,3,7,21,22,13,8,12,10,11,17,9,14,16,15,23,34,30,31,32,33,24,28,25,27,26,29/E:(1,2)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s8;d4;d5s10;s7d8;s6d7;s9;d9;;;;;;s17;s16s18s19;s14;s10d16;d14;s11s16s21;s15s20s25;s15s17;d17;s12;s23;s23;s23;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:;0,1.0058,0;.3464,5.5687,0;.868,-.4979,0;.868,1.5137,0;-.6588,5.5689,0;-.6586,7.3039,0;.844,6.4362,0;2.594,6.4359,0;1.736,-.0013,0;1.736,1.0058,0;.3466,7.3037,0;-1.1664,6.4365,0;3.1829,7.244,0;3.1836,5.6264,0;3.2858,.5022,0;3.3119,3.2189,0;4.2859,-.4977,0;5.2858,.5023,0;4.9454,5.3467,0;3.0029,2.2678,0;4.2858,.5023,0;2.8724,8.1946,0;2.6938,-.3126,0;4.1358,6.9393,0;2.6938,1.3168,0;4.1366,5.9347,0;2.6428,3.9621,0;4.2901,3.4268,0;.848,8.169,0;1.9219,7.8841,0;3.823,8.5051,0;2.5619,9.1452,0;-2.1664,6.4366,0;-.4327,-.2506,0;-.4337,1.2545,0;.597,5.1361,0;.8677,-.9979,0;.868,2.0137,0;-.9076,5.1352,0;-.9072,7.7377,0;4.7859,-.4977,0;3.7859,-.4978,0;4.2859,-.9977,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;5.2394,5.7512,0;4.6515,4.9423,0;5.3499,5.0528,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;2.1537,3.8581,0;

Duplicates CHEMBL5197532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.sdf

Formula	C₂₃H₂₀ClF₄N₅O
MW	493.9
InChIKey	OLMXEDHUPRLENN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.75
logP	6.0832
PSA	64.74
MR	121.862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.08062
PM7_Total_Energy_ev	-6449.69161
PM7_Electronic_Energy_ev	-54786.25949
PM7_Dipole_Debye	7.72585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	429.67
PM7_COSMO_Volue_cubic_ang	547.65
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.8292602613053335
OPENEYE_Name	~{N}-[4-(4-chloro-2-fluoro-phenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(2-isopropylbenzimidazol-1-yl)acetamide
SMILES	c1ccc2c(c1)nc(n2CC(=O)Nc3c(c(nn3C)C(F)(F)F)c4ccc(cc4F)Cl)C(C)C
Canonical_SMILES	O=C(Nc1n(C)nc(c1c1ccc(cc1F)Cl)C(F)(F)F)Cn1c(nc2c1cccc2)C(C)C
InChI	1/C23H20ClF4N5O/c1-12(2)21-29-16-6-4-5-7-17(16)33(21)11-18(34)30-22-19(14-9-8-13(24)10-15(14)25)20(23(26,27)28)31-32(22)3/h4-10,12H,11H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C23H20ClF4N5O/c1-12(2)21-29-16-6-4-5-7-17(16)33(21)11-18(34)30-22-19(14-9-8-13(24)10-15(14)25)20(23(26,27)28)31-32(22)3/h4-10,12H,11H2,1-3H3,(H,30,34)
AuxInfo	1/1/N:18,19,20,1,2,4,5,6,3,7,21,22,13,8,12,10,11,17,9,14,16,15,23,34,30,31,32,33,24,28,25,27,26,29/E:(1,2)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;s8;d4;d5s10;s7d8;s6d7;s9;d9;;;;;;s17;s16s18s19;s14;s10d16;d14;s11s16s21;s15s20s25;s15s17;d17;s12;s23;s23;s23;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s28;/rC:;0,1.0058,0;.3464,5.5687,0;.868,-.4979,0;.868,1.5137,0;-.6588,5.5689,0;-.6586,7.3039,0;.844,6.4362,0;2.594,6.4359,0;1.736,-.0013,0;1.736,1.0058,0;.3466,7.3037,0;-1.1664,6.4365,0;3.1829,7.244,0;3.1836,5.6264,0;3.2858,.5022,0;3.3119,3.2189,0;4.2859,-.4977,0;5.2858,.5023,0;4.9454,5.3467,0;3.0029,2.2678,0;4.2858,.5023,0;2.8724,8.1946,0;2.6938,-.3126,0;4.1358,6.9393,0;2.6938,1.3168,0;4.1366,5.9347,0;2.6428,3.9621,0;4.2901,3.4268,0;.848,8.169,0;1.9219,7.8841,0;3.823,8.5051,0;2.5619,9.1452,0;-2.1664,6.4366,0;-.4327,-.2506,0;-.4337,1.2545,0;.597,5.1361,0;.8677,-.9979,0;.868,2.0137,0;-.9076,5.1352,0;-.9072,7.7377,0;4.7859,-.4977,0;3.7859,-.4978,0;4.2859,-.9977,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;5.2394,5.7512,0;4.6515,4.9423,0;5.3499,5.0528,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;2.1537,3.8581,0;
Duplicates	CHEMBL5197532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197532.sdf