CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16883 (13183)

Formula C₂₀H₁₂F₂N₆

MW 374.35

InChIKey KOAWAWHSMVKCON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.8746

PSA 68.86

MR 98.752

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.94576

PM7_Total_Energy_ev -4663.23914

PM7_Electronic_Energy_ev -35817.73568

PM7_Dipole_Debye 6.64693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 344.99

PM7_COSMO_Volue_cubic_ang 413.35

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -5.6305

PM7_Electronigativity_ev 5.6305

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 4.072258220937701

OPENEYE_Name 6-[difluoro-[6-(4-pyridyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

SMILES c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cc4)c5ccncc5)(F)F

Canonical_SMILES FC(c1nnc2n1nc(cc2)c1ccncc1)(c1ccc2c(c1)cccn2)F

InChI 1/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H

InChI_3D 1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H

AuxInfo 1/0/N:1,2,3,4,18,17,5,6,8,9,10,7,12,11,13,14,19,15,16,20,27,28,21,22,23,24,25,26/E:(7,8)(10,11)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;s6;s2s7;s5d6;s3d7;s4d11;;;s15;d17;s12s18;s13s16;s9d10;d8s14;d15;d16s23;d19;s15s16s25;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.1761,-4.2297,0;-1.1099,-5.3944,0;.8707,-.4993,0;3.4848,1.0014,0;.8508,-4.9747,0;-.4351,-6.1394,0;1.7371,0,0;-.8009,-4.4433,0;;1.7414,1.0089,0;-2.8192,-2.2152,0;-1.7306,-1.0025,0;-3.1341,-3.1703,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;-.8653,-.5013,0;.5487,-5.9334,0;2.6125,1.5125,0;-3.3239,-1.3437,0;-2.6513,-.5943,0;-1.1671,-2.7491,0;-1.8344,-2.0043,0;-.364,-1.3666,0;-1.3666,.364,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.3285,-3.7535,0;-1.5988,-5.499,0;.8712,-.9993,0;3.9191,1.2491,0;1.3393,-4.8679,0;-.5896,-6.6149,0;-3.623,-3.275,0;-2.6081,-4.3889,0;

Duplicates DB16883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.sdf

Formula	C₂₀H₁₂F₂N₆
MW	374.35
InChIKey	KOAWAWHSMVKCON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.8746
PSA	68.86
MR	98.752
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.94576
PM7_Total_Energy_ev	-4663.23914
PM7_Electronic_Energy_ev	-35817.73568
PM7_Dipole_Debye	6.64693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	344.99
PM7_COSMO_Volue_cubic_ang	413.35
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-5.6305
PM7_Electronigativity_ev	5.6305
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	4.072258220937701
OPENEYE_Name	6-[difluoro-[6-(4-pyridyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILES	c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cc4)c5ccncc5)(F)F
Canonical_SMILES	FC(c1nnc2n1nc(cc2)c1ccncc1)(c1ccc2c(c1)cccn2)F
InChI	1/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H
InChI_3D	1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H
AuxInfo	1/0/N:1,2,3,4,18,17,5,6,8,9,10,7,12,11,13,14,19,15,16,20,27,28,21,22,23,24,25,26/E:(7,8)(10,11)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;s6;s2s7;s5d6;s3d7;s4d11;;;s15;d17;s12s18;s13s16;s9d10;d8s14;d15;d16s23;d19;s15s16s25;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.1761,-4.2297,0;-1.1099,-5.3944,0;.8707,-.4993,0;3.4848,1.0014,0;.8508,-4.9747,0;-.4351,-6.1394,0;1.7371,0,0;-.8009,-4.4433,0;;1.7414,1.0089,0;-2.8192,-2.2152,0;-1.7306,-1.0025,0;-3.1341,-3.1703,0;-2.4557,-3.9127,0;-1.4722,-3.7021,0;-.8653,-.5013,0;.5487,-5.9334,0;2.6125,1.5125,0;-3.3239,-1.3437,0;-2.6513,-.5943,0;-1.1671,-2.7491,0;-1.8344,-2.0043,0;-.364,-1.3666,0;-1.3666,.364,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.3285,-3.7535,0;-1.5988,-5.499,0;.8712,-.9993,0;3.9191,1.2491,0;1.3393,-4.8679,0;-.5896,-6.6149,0;-3.623,-3.275,0;-2.6081,-4.3889,0;
Duplicates	DB16883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16883.sdf