CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192593_p7 (2534996)

Formula C₂₂H₂₀FN₆O

MW 403.44

InChIKey ACSDAFRDIDMNMT-NHUMTGDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 3.88

logP 4.4502

PSA 78.32

MR 116.394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.92173

PM7_Total_Energy_ev -4841.40865

PM7_Electronic_Energy_ev -38510.75862

PM7_Dipole_Debye 5.87314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -5.089

PM7_COSMO_Area_square_ang 412.31

PM7_COSMO_Volue_cubic_ang 459.85

PM7_Electron_Affinity_ev 5.089

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 6.111

PM7_Global_Hardness_ev 3.0555

PM7_Global_Softness_ev 0.3272786777941417

PM7_Chemical_Potential_ev -8.1445

PM7_Electronigativity_ev 8.1445

PM7_Back_Donation_Energy_ev -0.763875

PM7_Electrophilicity_ev 10.854668671248568

OPENEYE_Name ~{N}-[4-fluoro-3-(7-phenylimidazo[1,2-b][1,2,4]triazin-5-ium-3-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2c[nH+]c3n2ncc(n3)c4cc(ccc4F)NC(=O)N5CCCC5

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1cnn2c(n1)[nH]cc2c1ccccc1)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)/p+1/fC22H20FN6O/h24,26H/q+1

InChI_3D 1S/C22H20FN6O/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/h1-3,6-9,12-14,24H,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:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.8483,-1.7939,0;

Duplicates CHEMBL5192593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.sdf

Formula	C₂₂H₂₀FN₆O
MW	403.44
InChIKey	ACSDAFRDIDMNMT-NHUMTGDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	3.88
logP	4.4502
PSA	78.32
MR	116.394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.92173
PM7_Total_Energy_ev	-4841.40865
PM7_Electronic_Energy_ev	-38510.75862
PM7_Dipole_Debye	5.87314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-5.089
PM7_COSMO_Area_square_ang	412.31
PM7_COSMO_Volue_cubic_ang	459.85
PM7_Electron_Affinity_ev	5.089
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	6.111
PM7_Global_Hardness_ev	3.0555
PM7_Global_Softness_ev	0.3272786777941417
PM7_Chemical_Potential_ev	-8.1445
PM7_Electronigativity_ev	8.1445
PM7_Back_Donation_Energy_ev	-0.763875
PM7_Electrophilicity_ev	10.854668671248568
OPENEYE_Name	~{N}-[4-fluoro-3-(7-phenylimidazo[1,2-b][1,2,4]triazin-5-ium-3-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2c[nH+]c3n2ncc(n3)c4cc(ccc4F)NC(=O)N5CCCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1cnn2c(n1)[nH]cc2c1ccccc1)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)/p+1/fC22H20FN6O/h24,26H/q+1
InChI_3D	1S/C22H20FN6O/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/h1-3,6-9,12-14,24H,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:50nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOFHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL5192593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192593_p7.sdf