CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14029_s0_p0 (11768)

Formula C₁₈H₁₆FN₃

MW 293.34

InChIKey HMZQULPVMKITSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.69608

PSA 48.71

MR 85.8357

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.09189

PM7_Total_Energy_ev -3449.51857

PM7_Electronic_Energy_ev -24280.1155

PM7_Dipole_Debye 5.64731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 314.28

PM7_COSMO_Volue_cubic_ang 352.08

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.5885

PM7_Electronigativity_ev 5.5885

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 3.6472418836856244

OPENEYE_Name 4-[5-[(1~{S},2~{S},4~{R})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2cc(cnc2F)C3CC4CCC3N4

Canonical_SMILES N#Cc1ccc(cc1)c1cc(cnc1F)[C@@H]1C[C@@H]2N[C@H]1CC2

InChI 1/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2

InChI_3D 1S/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2/t14-,15+,17+/m1/s1

AuxInfo 1/0/N:2,3,4,5,13,14,6,15,1,7,8,9,11,17,16,10,18,12,22,19,20,21/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6s9;s6d7;s10;;s13;;s11s15;s13s15;s14s16;t1;s7d12;s17s18;s12;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;/rC:-6.1585,-4.1842,0;-6.4698,-2.4818,0;-4.8366,-3.0673,0;-6.1307,-1.5356,0;-4.4974,-2.121,0;-3.8216,-.2292,0;-4.1288,1.4785,0;-5.8211,-3.2429,0;-5.1427,-1.3504,0;-4.8053,-.409,0;-3.48,.7107,0;-5.454,.3588,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-6.496,-5.1256,0;-5.1191,1.3065,0;-.4473,.4988,0;-6.4377,.1788,0;-6.9617,-2.5718,0;-4.5139,-3.4492,0;-6.455,-1.1551,0;-4.0052,-2.0333,0;-3.4989,-.6111,0;-3.958,1.9485,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.0527,.4992,0;

Duplicates DB14029_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.sdf

Formula	C₁₈H₁₆FN₃
MW	293.34
InChIKey	HMZQULPVMKITSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.69608
PSA	48.71
MR	85.8357
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.09189
PM7_Total_Energy_ev	-3449.51857
PM7_Electronic_Energy_ev	-24280.1155
PM7_Dipole_Debye	5.64731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	314.28
PM7_COSMO_Volue_cubic_ang	352.08
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.5885
PM7_Electronigativity_ev	5.5885
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	3.6472418836856244
OPENEYE_Name	4-[5-[(1~{S},2~{S},4~{R})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2cc(cnc2F)C3CC4CCC3N4
Canonical_SMILES	N#Cc1ccc(cc1)c1cc(cnc1F)[C@@H]1C[C@@H]2N[C@H]1CC2
InChI	1/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2
InChI_3D	1S/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2/t14-,15+,17+/m1/s1
AuxInfo	1/0/N:2,3,4,5,13,14,6,15,1,7,8,9,11,17,16,10,18,12,22,19,20,21/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6s9;s6d7;s10;;s13;;s11s15;s13s15;s14s16;t1;s7d12;s17s18;s12;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;/rC:-6.1585,-4.1842,0;-6.4698,-2.4818,0;-4.8366,-3.0673,0;-6.1307,-1.5356,0;-4.4974,-2.121,0;-3.8216,-.2292,0;-4.1288,1.4785,0;-5.8211,-3.2429,0;-5.1427,-1.3504,0;-4.8053,-.409,0;-3.48,.7107,0;-5.454,.3588,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-6.496,-5.1256,0;-5.1191,1.3065,0;-.4473,.4988,0;-6.4377,.1788,0;-6.9617,-2.5718,0;-4.5139,-3.4492,0;-6.455,-1.1551,0;-4.0052,-2.0333,0;-3.4989,-.6111,0;-3.958,1.9485,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.0527,.4992,0;
Duplicates	DB14029_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p0.sdf