CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193437 (2535936)

Formula C₂₅H₂₇FN₄O₃

MW 450.51

InChIKey FLUJAHQWJJQENP-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.9719

PSA 87.32

MR 127.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.78905

PM7_Total_Energy_ev -5530.50882

PM7_Electronic_Energy_ev -49723.55399

PM7_Dipole_Debye 4.8438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 438.78

PM7_COSMO_Volue_cubic_ang 528.88

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.4639616128227515

OPENEYE_Name (2~{R},4~{R})-4-fluoro-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)C3CC(CN3C(=O)C4(CCCC4)c5ccc(cc5)OC)F

Canonical_SMILES COc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@@H](C[C@@H]1C(=O)Nc1cccc2c1cn[nH]2)F

InChI 1/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/f/h28-29H

InChI_3D 1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1

AuxInfo 1/1/N:25,16,17,1,5,4,2,3,6,7,18,19,20,8,21,10,23,13,9,12,11,22,15,14,24,33,26,29,27,28,31,30,32/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;;;s15s20;s20s21;s10s14s18s19;;d8;s11s26;s14s21s22;s12s15;d14;d15;s13s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s27;s29;/rC:0,1.0058,0;-.8619,-6.4542,0;-1.2306,-8.1496,0;.868,1.5137,0;;-1.8441,-6.2406,0;-2.2129,-7.9359,0;2.6938,-.3126,0;1.736,-.0013,0;-.5601,-7.4076,0;1.736,1.0058,0;.868,-.4979,0;-2.5246,-6.9804,0;.6046,-5.8802,0;1.7328,-2.7484,0;.9093,-9.161,0;1.7234,-8.5775,0;.1016,-8.5691,0;1.4173,-7.6208,0;2.7261,-4.3924,0;2.3889,-5.9789,0;1.7318,-4.4984,0;3.1324,-5.3078,0;.417,-7.6201,0;-3.8063,-5.8153,0;3.2858,.5022,0;2.6938,1.3168,0;1.5193,-5.4759,0;.867,-2.2479,0;-.2028,-5.2903,0;2.5991,-2.2489,0;-3.5018,-6.7678,0;3.7205,-6.1166,0;-.4337,1.2545,0;-.5251,-6.0847,0;-1.0777,-8.6256,0;.868,2.0137,0;-.4327,-.2506,0;-1.995,-5.7639,0;-2.5481,-8.3069,0;2.8483,-.7881,0;1.2418,-9.5345,0;.573,-9.531,0;2.1812,-8.3764,0;1.9709,-9.0119,0;-.1506,-9.0009,0;-.354,-8.3631,0;1.366,-7.1234,0;1.9067,-7.5184,0;3.2016,-4.238,0;2.6218,-3.9034,0;2.0949,-6.3834,0;2.7606,-6.3133,0;1.2346,-4.4448,0;3.5655,-5.058,0;-3.33,-5.6631,0;-4.2825,-5.9676,0;-3.9586,-5.3391,0;2.8483,1.7923,0;.4339,-2.4977,0;

Duplicates CHEMBL5193437

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.sdf

Formula	C₂₅H₂₇FN₄O₃
MW	450.51
InChIKey	FLUJAHQWJJQENP-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.9719
PSA	87.32
MR	127.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.78905
PM7_Total_Energy_ev	-5530.50882
PM7_Electronic_Energy_ev	-49723.55399
PM7_Dipole_Debye	4.8438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	438.78
PM7_COSMO_Volue_cubic_ang	528.88
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.4639616128227515
OPENEYE_Name	(2~{R},4~{R})-4-fluoro-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)C3CC(CN3C(=O)C4(CCCC4)c5ccc(cc5)OC)F
Canonical_SMILES	COc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@@H](C[C@@H]1C(=O)Nc1cccc2c1cn[nH]2)F
InChI	1/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/f/h28-29H
InChI_3D	1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1
AuxInfo	1/1/N:25,16,17,1,5,4,2,3,6,7,18,19,20,8,21,10,23,13,9,12,11,22,15,14,24,33,26,29,27,28,31,30,32/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;;;s15s20;s20s21;s10s14s18s19;;d8;s11s26;s14s21s22;s12s15;d14;d15;s13s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s27;s29;/rC:0,1.0058,0;-.8619,-6.4542,0;-1.2306,-8.1496,0;.868,1.5137,0;;-1.8441,-6.2406,0;-2.2129,-7.9359,0;2.6938,-.3126,0;1.736,-.0013,0;-.5601,-7.4076,0;1.736,1.0058,0;.868,-.4979,0;-2.5246,-6.9804,0;.6046,-5.8802,0;1.7328,-2.7484,0;.9093,-9.161,0;1.7234,-8.5775,0;.1016,-8.5691,0;1.4173,-7.6208,0;2.7261,-4.3924,0;2.3889,-5.9789,0;1.7318,-4.4984,0;3.1324,-5.3078,0;.417,-7.6201,0;-3.8063,-5.8153,0;3.2858,.5022,0;2.6938,1.3168,0;1.5193,-5.4759,0;.867,-2.2479,0;-.2028,-5.2903,0;2.5991,-2.2489,0;-3.5018,-6.7678,0;3.7205,-6.1166,0;-.4337,1.2545,0;-.5251,-6.0847,0;-1.0777,-8.6256,0;.868,2.0137,0;-.4327,-.2506,0;-1.995,-5.7639,0;-2.5481,-8.3069,0;2.8483,-.7881,0;1.2418,-9.5345,0;.573,-9.531,0;2.1812,-8.3764,0;1.9709,-9.0119,0;-.1506,-9.0009,0;-.354,-8.3631,0;1.366,-7.1234,0;1.9067,-7.5184,0;3.2016,-4.238,0;2.6218,-3.9034,0;2.0949,-6.3834,0;2.7606,-6.3133,0;1.2346,-4.4448,0;3.5655,-5.058,0;-3.33,-5.6631,0;-4.2825,-5.9676,0;-3.9586,-5.3391,0;2.8483,1.7923,0;.4339,-2.4977,0;
Duplicates	CHEMBL5193437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193437.sdf