CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192593_p0 (2534995)

Formula C₂₂H₁₉FN₆O

MW 402.43

InChIKey ACSDAFRDIDMNMT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

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 3.56

logP 4.236

PSA 75.42

MR 115.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.97542

PM7_Total_Energy_ev -4834.20168

PM7_Electronic_Energy_ev -38101.00776

PM7_Dipole_Debye 9.32449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 410.05

PM7_COSMO_Volue_cubic_ang 455.65

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.3352493509865004

OPENEYE_Name ~{N}-[4-fluoro-3-(7-phenylimidazo[1,2-b][1,2,4]triazin-3-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc3n2ncc(n3)c4cc(ccc4F)NC(=O)N5CCCC5

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1cnn2c(n1)ncc2c1ccccc1)F

InChI 1/C22H19FN6O/c23-18-9-8-16(26-22(30)28-10-4-5-11-28)12-17(18)19-13-25-29-20(14-24-21(29)27-19)15-6-2-1-3-7-15/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,30)/f/h26H

InChI_3D 1S/C22H19FN6O/c23-18-9-8-16(26-22(30)28-10-4-5-11-28)12-17(18)19-13-25-29-20(14-24-21(29)27-19)15-6-2-1-3-7-15/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,30)

AuxInfo 1/1/N:1,2,3,19,20,4,5,6,7,21,22,8,16,9,10,12,11,13,17,14,15,18,30,23,25,28,24,27,26,29/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d8;s7d11;d9s10;;;s11s16;;;s19;s19;s20;s9d15;s15d17;d16;s14s15s25;s18s21s22;s12s18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;3.0029,1.262,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.6938,-1.3184,0;.868,-1.5037,0;.868,.5079,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;-2.1538,-4.2653,0;

Duplicates CHEMBL5192593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.sdf

Formula	C₂₂H₁₉FN₆O
MW	402.43
InChIKey	ACSDAFRDIDMNMT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
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	3.56
logP	4.236
PSA	75.42
MR	115.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.97542
PM7_Total_Energy_ev	-4834.20168
PM7_Electronic_Energy_ev	-38101.00776
PM7_Dipole_Debye	9.32449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	410.05
PM7_COSMO_Volue_cubic_ang	455.65
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.3352493509865004
OPENEYE_Name	~{N}-[4-fluoro-3-(7-phenylimidazo[1,2-b][1,2,4]triazin-3-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc3n2ncc(n3)c4cc(ccc4F)NC(=O)N5CCCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1cnn2c(n1)ncc2c1ccccc1)F
InChI	1/C22H19FN6O/c23-18-9-8-16(26-22(30)28-10-4-5-11-28)12-17(18)19-13-25-29-20(14-24-21(29)27-19)15-6-2-1-3-7-15/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,30)/f/h26H
InChI_3D	1S/C22H19FN6O/c23-18-9-8-16(26-22(30)28-10-4-5-11-28)12-17(18)19-13-25-29-20(14-24-21(29)27-19)15-6-2-1-3-7-15/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,30)
AuxInfo	1/1/N:1,2,3,19,20,4,5,6,7,21,22,8,16,9,10,12,11,13,17,14,15,18,30,23,25,28,24,27,26,29/E:(2,3)(4,5)(6,7)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d8;s7d11;d9s10;;;s11s16;;;s19;s19;s20;s9d15;s15d17;d16;s14s15s25;s18s21s22;s12s18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;3.0029,1.262,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.6938,-1.3184,0;.868,-1.5037,0;.868,.5079,0;1.736,0,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;-2.1538,-4.2653,0;
Duplicates	CHEMBL5192593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p0.sdf