CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11791_p0 (9502)

Formula C₂₃H₁₇FN₆O

MW 412.43

InChIKey LIOLIMKSCNQPLV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.8199

PSA 85.07

MR 113.926

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.7917

PM7_Total_Energy_ev -4929.26317

PM7_Electronic_Energy_ev -40703.93653

PM7_Dipole_Debye 5.49511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 397.93

PM7_COSMO_Volue_cubic_ang 469.21

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 4.071837943071966

OPENEYE_Name 2-fluoro-~{N}-methyl-4-[7-(6-quinolylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

SMILES c1cc2cc(ccc2nc1)Cc3cnc4n3nc(cn4)c5ccc(c(c5)F)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1F)c1cnc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2

InChI 1/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)/f/h25H

InChI_3D 1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)

AuxInfo 1/1/N:22,1,2,5,3,4,6,9,7,23,8,10,19,14,11,12,17,13,16,15,20,21,18,31,29,24,25,26,27,28,30/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;;s2s7;s3d8;s4;s5d7;s6d11;s8d13;d10;;;s12s19;s13;;s14s17;d9s15;s10d18;s18d19;d20;s17s18s27;s21s22;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s23;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-5.2349,1.7202,0;-5.5523,2.6686,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5879,2.2662,0;3.4848,1.0014,0;-1.8342,-2.0042,0;1.7371,0,0;-4.2561,1.5152,0;-4.8841,3.4195,0;;1.7414,1.0089,0;-3.8985,3.2221,0;-1.7306,-1.0025,0;-3.3238,-1.3436,0;-4.6148,-.1829,0;-3.9429,.5655,0;-5.2014,4.3678,0;-6.4988,5.5154,0;-.8653,-.5013,0;2.6125,1.5125,0;-2.819,-2.2151,0;-4.3015,-1.1333,0;-2.9577,.3636,0;-2.6511,-.5941,0;-6.1814,4.5671,0;-4.5389,5.1168,0;-3.2337,3.9692,0;3.9121,-.2597,0;2.6011,-1.0053,0;-5.5673,1.3467,0;-6.0421,2.7689,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-3.0985,2.1636,0;3.9191,1.2491,0;-1.4621,-2.3382,0;-5.1042,-.0804,0;-6.9729,5.3567,0;-6.0246,5.6741,0;-6.6575,5.9895,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.5127,4.1926,0;

Duplicates DB11791_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.sdf

Formula	C₂₃H₁₇FN₆O
MW	412.43
InChIKey	LIOLIMKSCNQPLV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.8199
PSA	85.07
MR	113.926
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.7917
PM7_Total_Energy_ev	-4929.26317
PM7_Electronic_Energy_ev	-40703.93653
PM7_Dipole_Debye	5.49511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	397.93
PM7_COSMO_Volue_cubic_ang	469.21
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	4.071837943071966
OPENEYE_Name	2-fluoro-~{N}-methyl-4-[7-(6-quinolylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
SMILES	c1cc2cc(ccc2nc1)Cc3cnc4n3nc(cn4)c5ccc(c(c5)F)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1F)c1cnc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2
InChI	1/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)/f/h25H
InChI_3D	1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
AuxInfo	1/1/N:22,1,2,5,3,4,6,9,7,23,8,10,19,14,11,12,17,13,16,15,20,21,18,31,29,24,25,26,27,28,30/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;;s2s7;s3d8;s4;s5d7;s6d11;s8d13;d10;;;s12s19;s13;;s14s17;d9s15;s10d18;s18d19;d20;s17s18s27;s21s22;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s23;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-5.2349,1.7202,0;-5.5523,2.6686,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5879,2.2662,0;3.4848,1.0014,0;-1.8342,-2.0042,0;1.7371,0,0;-4.2561,1.5152,0;-4.8841,3.4195,0;;1.7414,1.0089,0;-3.8985,3.2221,0;-1.7306,-1.0025,0;-3.3238,-1.3436,0;-4.6148,-.1829,0;-3.9429,.5655,0;-5.2014,4.3678,0;-6.4988,5.5154,0;-.8653,-.5013,0;2.6125,1.5125,0;-2.819,-2.2151,0;-4.3015,-1.1333,0;-2.9577,.3636,0;-2.6511,-.5941,0;-6.1814,4.5671,0;-4.5389,5.1168,0;-3.2337,3.9692,0;3.9121,-.2597,0;2.6011,-1.0053,0;-5.5673,1.3467,0;-6.0421,2.7689,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-3.0985,2.1636,0;3.9191,1.2491,0;-1.4621,-2.3382,0;-5.1042,-.0804,0;-6.9729,5.3567,0;-6.0246,5.6741,0;-6.6575,5.9895,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.5127,4.1926,0;
Duplicates	DB11791_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p0.sdf