CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12929_p7 (10694)

Formula C₂₁H₂₅FN₃O₂

MW 370.45

InChIKey IQOWHZHNGJXGHG-VMHDIRKBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.8034

PSA 46.87

MR 109.718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.60266

PM7_Total_Energy_ev -4523.91483

PM7_Electronic_Energy_ev -35629.20334

PM7_Dipole_Debye 24.06727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.279

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 390.15

PM7_COSMO_Volue_cubic_ang 450.31

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 11.279

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 7.12032003236246

OPENEYE_Name [(4~{R})-4-cyclobutyl-1,4-diazepan-4-ium-1-yl]-[6-(4-fluorophenoxy)-3-pyridyl]methanone

SMILES c1cc(ncc1C(=O)N2CCC[NH+](CC2)C3CCC3)Oc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCC[N@H+](CC1)C1CCC1

InChI 1/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2/p+1/fC21H25FN3O2/h24H/q+1

InChI_3D 1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2/p+1

AuxInfo 1/1/N:13,16,14,15,1,4,5,2,3,6,18,17,20,19,7,8,10,21,9,11,12,27,22,24,23,25,26/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s8;;s13;s13;;s16;s16;;s19;s14s15;s7d11;s12s17s19;s18s20s21;d12;s9s11;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:1.5203,-4.0318,0;-2.1504,-6.3849,0;-2.0328,-4.6539,0;-3.1533,-6.3168,0;-3.0357,-4.5858,0;.9627,-4.8619,0;.0828,-3.0602,0;1.0855,-3.1313,0;-1.5952,-5.5532,0;-3.601,-5.4169,0;-.04,-4.7908,0;2.0676,-1.6829,0;.1761,4.1865,0;.8022,3.4068,0;-.6037,3.5604,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;.0224,2.7807,0;-.485,-3.8896,0;1.6314,-.783,0;1.1181,1.4161,0;3.065,-1.7551,0;-.5975,-5.621,0;-4.5987,-5.3491,0;2.0191,-4.0672,0;-1.9297,-6.8336,0;-1.7534,-4.2393,0;-3.4308,-6.7327,0;-3.2544,-4.1362,0;1.1821,-5.3112,0;-.1346,-2.6099,0;-.137,4.5764,0;.566,4.4995,0;1.192,3.7198,0;1.1152,3.0169,0;-.9935,3.2474,0;-.9167,3.9503,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-.3674,2.4676,0;1.4277,1.8087,0;

Duplicates DB12929_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.sdf

Formula	C₂₁H₂₅FN₃O₂
MW	370.45
InChIKey	IQOWHZHNGJXGHG-VMHDIRKBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.8034
PSA	46.87
MR	109.718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.60266
PM7_Total_Energy_ev	-4523.91483
PM7_Electronic_Energy_ev	-35629.20334
PM7_Dipole_Debye	24.06727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.279
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	390.15
PM7_COSMO_Volue_cubic_ang	450.31
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	11.279
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	7.12032003236246
OPENEYE_Name	[(4~{R})-4-cyclobutyl-1,4-diazepan-4-ium-1-yl]-[6-(4-fluorophenoxy)-3-pyridyl]methanone
SMILES	c1cc(ncc1C(=O)N2CCC[NH+](CC2)C3CCC3)Oc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCC[N@H+](CC1)C1CCC1
InChI	1/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2/p+1/fC21H25FN3O2/h24H/q+1
InChI_3D	1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2/p+1
AuxInfo	1/1/N:13,16,14,15,1,4,5,2,3,6,18,17,20,19,7,8,10,21,9,11,12,27,22,24,23,25,26/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s8;;s13;s13;;s16;s16;;s19;s14s15;s7d11;s12s17s19;s18s20s21;d12;s9s11;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:1.5203,-4.0318,0;-2.1504,-6.3849,0;-2.0328,-4.6539,0;-3.1533,-6.3168,0;-3.0357,-4.5858,0;.9627,-4.8619,0;.0828,-3.0602,0;1.0855,-3.1313,0;-1.5952,-5.5532,0;-3.601,-5.4169,0;-.04,-4.7908,0;2.0676,-1.6829,0;.1761,4.1865,0;.8022,3.4068,0;-.6037,3.5604,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;.0224,2.7807,0;-.485,-3.8896,0;1.6314,-.783,0;1.1181,1.4161,0;3.065,-1.7551,0;-.5975,-5.621,0;-4.5987,-5.3491,0;2.0191,-4.0672,0;-1.9297,-6.8336,0;-1.7534,-4.2393,0;-3.4308,-6.7327,0;-3.2544,-4.1362,0;1.1821,-5.3112,0;-.1346,-2.6099,0;-.137,4.5764,0;.566,4.4995,0;1.192,3.7198,0;1.1152,3.0169,0;-.9935,3.2474,0;-.9167,3.9503,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-.3674,2.4676,0;1.4277,1.8087,0;
Duplicates	DB12929_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p7.sdf