CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12585_p0 (10356)

Formula C₂₀H₂₄FN₃O₃

MW 373.43

InChIKey QWNDOCKIKKQJNN-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.1094

PSA 86.47

MR 99.1936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.80685

PM7_Total_Energy_ev -4690.24288

PM7_Electronic_Energy_ev -34525.52921

PM7_Dipole_Debye 4.4774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 448.32

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 3.0059593417514323

OPENEYE_Name 6-[2-fluoro-4-[(2-tetrahydropyran-4-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide

SMILES c1cc(ncc1C(=O)N)Oc2ccc(cc2F)CNCCC3CCOCC3

Canonical_SMILES Fc1cc(CNCCC2CCOCC2)ccc1Oc1ccc(cn1)C(=O)N

InChI 1/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/f/h22H2

InChI_3D 1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)

AuxInfo 1/1/N:2,1,3,4,19,13,14,20,15,16,5,18,6,17,8,7,10,9,11,12,27,22,23,21,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;s13s14;s8;s17;s19;s6d11;s12;s18s20;d12;s15s16;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:;-.8703,4.5028,0;-.8674,3.5027,0;-.8675,.4975,0;-2.6054,4.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7349,5.0053,0;-1.7379,3.0001,0;-2.6114,3.4976,0;-.8675,1.5027,0;1.7328,-.0038,0;-5.9621,9.0563,0;-4.3315,9.6489,0;-6.3055,10.001,0;-4.6748,10.5936,0;-4.9769,8.885,0;-1.7335,6.0053,0;-3.4626,8.0078,0;-2.5973,7.5065,0;0,2.0104,0;2.5995,.495,0;-1.732,7.0053,0;1.7313,-1.0038,0;-5.6636,10.7745,0;-1.735,2.0001,0;-3.4774,2.9976,0;0,-.5,0;-.4373,4.7528,0;-.434,3.2534,0;-1.3001,.2469,0;-3.0377,4.754,0;1.3012,1.7514,0;-5.9614,8.5563,0;-6.4545,8.9692,0;-3.8981,9.8983,0;-4.011,9.2651,0;-6.7381,9.7504,0;-6.6282,10.3829,0;-4.6726,11.0936,0;-4.1822,10.6793,0;-5.1477,8.4151,0;-2.2335,6.006,0;-1.2335,6.0046,0;-3.212,8.4405,0;-3.7132,7.5752,0;-2.3467,7.9392,0;-2.8479,7.0739,0;2.6003,.995,0;3.0322,.2444,0;-1.2986,7.2547,0;

Duplicates DB12585_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.sdf

Formula	C₂₀H₂₄FN₃O₃
MW	373.43
InChIKey	QWNDOCKIKKQJNN-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.1094
PSA	86.47
MR	99.1936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.80685
PM7_Total_Energy_ev	-4690.24288
PM7_Electronic_Energy_ev	-34525.52921
PM7_Dipole_Debye	4.4774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	448.32
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	3.0059593417514323
OPENEYE_Name	6-[2-fluoro-4-[(2-tetrahydropyran-4-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide
SMILES	c1cc(ncc1C(=O)N)Oc2ccc(cc2F)CNCCC3CCOCC3
Canonical_SMILES	Fc1cc(CNCCC2CCOCC2)ccc1Oc1ccc(cn1)C(=O)N
InChI	1/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)/f/h22H2
InChI_3D	1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)
AuxInfo	1/1/N:2,1,3,4,19,13,14,20,15,16,5,18,6,17,8,7,10,9,11,12,27,22,23,21,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s2d5;s3;s5d9;s4;s7;;;s13;s14;s13s14;s8;s17;s19;s6d11;s12;s18s20;d12;s15s16;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:;-.8703,4.5028,0;-.8674,3.5027,0;-.8675,.4975,0;-2.6054,4.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7349,5.0053,0;-1.7379,3.0001,0;-2.6114,3.4976,0;-.8675,1.5027,0;1.7328,-.0038,0;-5.9621,9.0563,0;-4.3315,9.6489,0;-6.3055,10.001,0;-4.6748,10.5936,0;-4.9769,8.885,0;-1.7335,6.0053,0;-3.4626,8.0078,0;-2.5973,7.5065,0;0,2.0104,0;2.5995,.495,0;-1.732,7.0053,0;1.7313,-1.0038,0;-5.6636,10.7745,0;-1.735,2.0001,0;-3.4774,2.9976,0;0,-.5,0;-.4373,4.7528,0;-.434,3.2534,0;-1.3001,.2469,0;-3.0377,4.754,0;1.3012,1.7514,0;-5.9614,8.5563,0;-6.4545,8.9692,0;-3.8981,9.8983,0;-4.011,9.2651,0;-6.7381,9.7504,0;-6.6282,10.3829,0;-4.6726,11.0936,0;-4.1822,10.6793,0;-5.1477,8.4151,0;-2.2335,6.006,0;-1.2335,6.0046,0;-3.212,8.4405,0;-3.7132,7.5752,0;-2.3467,7.9392,0;-2.8479,7.0739,0;2.6003,.995,0;3.0322,.2444,0;-1.2986,7.2547,0;
Duplicates	DB12585_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12585_p0.sdf