CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14029_s0_p7 (11769)

Formula C₁₈H₁₇FN₃

MW 294.35

InChIKey HMZQULPVMKITSP-NILRZMMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.91028

PSA 53.29

MR 86.7984

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.98823

PM7_Total_Energy_ev -3456.5559

PM7_Electronic_Energy_ev -24624.73648

PM7_Dipole_Debye 20.93064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.357

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 317.36

PM7_COSMO_Volue_cubic_ang 358.26

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 12.357

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -8.1075

PM7_Electronigativity_ev 8.1075

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 7.734034151076597

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

SMILES C(#N)c1ccc(cc1)c2cc(cnc2F)C3CC4CCC3[NH2+]4

Canonical_SMILES N#Cc1ccc(cc1)c1cc(cnc1F)[C@@H]1C[C@@H]2[NH2+][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/p+1/fC18H17FN3/h22H/q+1

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/p+1/t14-,15+,17+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHH/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;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;-.0511,.8038,0;-.0506,.1945,0;

Duplicates DB14029_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.sdf

Formula	C₁₈H₁₇FN₃
MW	294.35
InChIKey	HMZQULPVMKITSP-NILRZMMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.91028
PSA	53.29
MR	86.7984
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.98823
PM7_Total_Energy_ev	-3456.5559
PM7_Electronic_Energy_ev	-24624.73648
PM7_Dipole_Debye	20.93064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.357
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	317.36
PM7_COSMO_Volue_cubic_ang	358.26
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	12.357
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-8.1075
PM7_Electronigativity_ev	8.1075
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	7.734034151076597
OPENEYE_Name	4-[5-[(1~{S},2~{S},4~{R})-7-azoniabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2cc(cnc2F)C3CC4CCC3[NH2+]4
Canonical_SMILES	N#Cc1ccc(cc1)c1cc(cnc1F)[C@@H]1C[C@@H]2[NH2+][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/p+1/fC18H17FN3/h22H/q+1
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/p+1/t14-,15+,17+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHH/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;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;-.0511,.8038,0;-.0506,.1945,0;
Duplicates	DB14029_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14029_s0_p7.sdf