CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12929_p0 (10693)

Formula C₂₁H₂₄FN₃O₂

MW 369.44

InChIKey IQOWHZHNGJXGHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.5892

PSA 45.67

MR 108.756

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.08172

PM7_Total_Energy_ev -4516.52847

PM7_Electronic_Energy_ev -35071.91529

PM7_Dipole_Debye 4.5574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 390.29

PM7_COSMO_Volue_cubic_ang 447.15

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.8307209073566235

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

SMILES c1cc(ncc1C(=O)N2CCCN(CC2)C3CCC3)Oc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCCN(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

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

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.106,4.1705,0;2.1104,3.1705,0;1.106,4.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1104,3.1661,0;-.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;2.1038,4.6705,0;2.606,4.1727,0;2.6104,3.1727,0;2.1126,2.6705,0;.606,4.1639,0;1.1038,4.6661,0;-.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;.6104,3.1639,0;

Duplicates DB12929_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.sdf

Formula	C₂₁H₂₄FN₃O₂
MW	369.44
InChIKey	IQOWHZHNGJXGHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.5892
PSA	45.67
MR	108.756
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.08172
PM7_Total_Energy_ev	-4516.52847
PM7_Electronic_Energy_ev	-35071.91529
PM7_Dipole_Debye	4.5574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	390.29
PM7_COSMO_Volue_cubic_ang	447.15
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.8307209073566235
OPENEYE_Name	[(4~{R})-4-cyclobutyl-1,4-diazepan-1-yl]-[6-(4-fluorophenoxy)-3-pyridyl]methanone
SMILES	c1cc(ncc1C(=O)N2CCCN(CC2)C3CCC3)Oc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCCN(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
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
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.106,4.1705,0;2.1104,3.1705,0;1.106,4.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1104,3.1661,0;-.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;2.1038,4.6705,0;2.606,4.1727,0;2.6104,3.1727,0;2.1126,2.6705,0;.606,4.1639,0;1.1038,4.6661,0;-.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;.6104,3.1639,0;
Duplicates	DB12929_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12929_p0.sdf