CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11791_p7 (9503)

Formula C₂₃H₁₈FN₆O

MW 413.43

InChIKey LIOLIMKSCNQPLV-RZSQTDSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.0341

PSA 87.97

MR 114.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.82461

PM7_Total_Energy_ev -4936.12272

PM7_Electronic_Energy_ev -41600.48616

PM7_Dipole_Debye 13.76974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.614

PM7_LUMO_Energy_ev -5.515

PM7_COSMO_Area_square_ang 390.92

PM7_COSMO_Volue_cubic_ang 471.07

PM7_Electron_Affinity_ev 5.515

PM7_Ionization_Energy_ev 11.614

PM7_Energy_Gap_ev 6.099

PM7_Global_Hardness_ev 3.0495

PM7_Global_Softness_ev 0.3279226102639777

PM7_Chemical_Potential_ev -8.5645

PM7_Electronigativity_ev 8.5645

PM7_Back_Donation_Energy_ev -0.762375

PM7_Electrophilicity_ev 12.026669986883096

OPENEYE_Name 2-fluoro-~{N}-methyl-4-[7-(6-quinolylmethyl)imidazo[1,2-b][1,2,4]triazin-5-ium-2-yl]benzamide

SMILES c1cc2cc(ccc2nc1)Cc3c[nH+]c4n3nc(cn4)c5ccc(c(c5)F)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1F)c1cnc2n(n1)c(c[nH]2)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)/p+1/fC23H18FN6O/h25,27H/q+1

InChI_3D 1S/C23H18FN6O/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/h2-9,11-13,27H,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:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFHHHHHHHHHHHHHHHHHH/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;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.1058,-5.3957,0;-.4377,-6.1398,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;.182,-4.2328,0;3.4848,1.0014,0;-2.6513,-.5943,0;1.7371,0,0;-.8009,-4.4433,0;.5452,-5.9294,0;;1.7414,1.0089,0;.8601,-4.9748,0;-1.7306,-1.0025,0;-2.8192,-2.2152,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;1.2133,-6.6735,0;2.8598,-7.2112,0;-.8653,-.5013,0;2.6125,1.5125,0;-3.3239,-1.3437,0;-3.1341,-3.1703,0;-1.1671,-2.7491,0;-1.8344,-2.0043,0;2.1917,-6.4671,0;.9028,-7.6241,0;1.8379,-4.7655,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.5947,-5.5004,0;-.5922,-6.6154,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;.3344,-3.7566,0;3.9191,1.2491,0;-2.756,-.1054,0;-2.6081,-4.3889,0;3.2318,-6.8772,0;2.4877,-7.5452,0;3.1938,-7.5833,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.3469,-5.9918,0;-3.8212,-1.2922,0;

Duplicates DB11791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.sdf

Formula	C₂₃H₁₈FN₆O
MW	413.43
InChIKey	LIOLIMKSCNQPLV-RZSQTDSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.0341
PSA	87.97
MR	114.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.82461
PM7_Total_Energy_ev	-4936.12272
PM7_Electronic_Energy_ev	-41600.48616
PM7_Dipole_Debye	13.76974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.614
PM7_LUMO_Energy_ev	-5.515
PM7_COSMO_Area_square_ang	390.92
PM7_COSMO_Volue_cubic_ang	471.07
PM7_Electron_Affinity_ev	5.515
PM7_Ionization_Energy_ev	11.614
PM7_Energy_Gap_ev	6.099
PM7_Global_Hardness_ev	3.0495
PM7_Global_Softness_ev	0.3279226102639777
PM7_Chemical_Potential_ev	-8.5645
PM7_Electronigativity_ev	8.5645
PM7_Back_Donation_Energy_ev	-0.762375
PM7_Electrophilicity_ev	12.026669986883096
OPENEYE_Name	2-fluoro-~{N}-methyl-4-[7-(6-quinolylmethyl)imidazo[1,2-b][1,2,4]triazin-5-ium-2-yl]benzamide
SMILES	c1cc2cc(ccc2nc1)Cc3c[nH+]c4n3nc(cn4)c5ccc(c(c5)F)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1F)c1cnc2n(n1)c(c[nH]2)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)/p+1/fC23H18FN6O/h25,27H/q+1
InChI_3D	1S/C23H18FN6O/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/h2-9,11-13,27H,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:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFHHHHHHHHHHHHHHHHHH/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;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.1058,-5.3957,0;-.4377,-6.1398,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;.182,-4.2328,0;3.4848,1.0014,0;-2.6513,-.5943,0;1.7371,0,0;-.8009,-4.4433,0;.5452,-5.9294,0;;1.7414,1.0089,0;.8601,-4.9748,0;-1.7306,-1.0025,0;-2.8192,-2.2152,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;1.2133,-6.6735,0;2.8598,-7.2112,0;-.8653,-.5013,0;2.6125,1.5125,0;-3.3239,-1.3437,0;-3.1341,-3.1703,0;-1.1671,-2.7491,0;-1.8344,-2.0043,0;2.1917,-6.4671,0;.9028,-7.6241,0;1.8379,-4.7655,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.5947,-5.5004,0;-.5922,-6.6154,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;.3344,-3.7566,0;3.9191,1.2491,0;-2.756,-.1054,0;-2.6081,-4.3889,0;3.2318,-6.8772,0;2.4877,-7.5452,0;3.1938,-7.5833,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.3469,-5.9918,0;-3.8212,-1.2922,0;
Duplicates	DB11791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11791_p7.sdf