CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13687_s0_p7 (11471)

Formula C₂₀H₂₆FN₄O

MW 357.45

InChIKey RSKQGBFMNPDPLR-DAMWKHQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.1593

PSA 49.67

MR 108.356

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.93338

PM7_Total_Energy_ev -4306.85488

PM7_Electronic_Energy_ev -35160.45464

PM7_Dipole_Debye 11.46139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.053

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 376.05

PM7_COSMO_Volue_cubic_ang 444.9

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 11.053

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -7.344

PM7_Electronigativity_ev 7.344

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 7.270738204367754

OPENEYE_Name ~{N}-[(1~{S})-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-methyl-propyl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC(C)CC[NH+]2CCN(CC2)c3ccc(cc3)F

Canonical_SMILES C[C@H](NC(=O)c1cccnc1)CC[NH+]1CCN(CC1)c1ccc(cc1)F

InChI 1/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/p+1/fC20H26FN4O/h23-24H/q+1

InChI_3D 1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,5,6,3,4,18,7,19,15,16,13,14,8,20,9,11,10,12,26,21,24,23,22,25/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;s13;s14;;;s18;s17s18;d7s8;s10s13s14;s15s16s19;s12s20;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s23;/rC:-.8675,.4975,0;;8.3508,5.2434,0;8.9387,3.611,0;9.2965,5.584,0;9.8844,3.9516,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;8.1767,4.2586,0;10.0681,4.9398,0;1.7328,-.0038,0;7.0616,2.9351,0;6.4738,4.5672,0;6.1159,2.5945,0;5.5281,4.2267,0;2.9636,-.8716,0;3.9661,.859,0;4.4674,1.7243,0;3.4648,-.0063,0;0,2.0104,0;7.2358,3.9197,0;5.3446,3.2386,0;2.5995,.495,0;1.7313,-1.0038,0;11.009,5.2787,0;-1.3001,.2469,0;0,-.5,0;7.9684,5.5655,0;8.8495,3.119,0;9.3836,6.0763,0;10.2654,3.6278,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5616,2.9343,0;7.1472,2.4424,0;6.2256,5.0013,0;6.8585,4.8866,0;6.3653,2.1611,0;5.7331,2.2729,0;5.0281,4.2303,0;5.4439,4.7195,0;3.3962,-1.1222,0;2.713,-1.3042,0;2.5309,-.6209,0;4.3988,.6084,0;3.5335,1.1097,0;4.0347,1.975,0;4.9,1.4737,0;3.8975,-.2569,0;2.6003,.995,0;4.8756,3.4121,0;

Duplicates DB13687_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.sdf

Formula	C₂₀H₂₆FN₄O
MW	357.45
InChIKey	RSKQGBFMNPDPLR-DAMWKHQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.1593
PSA	49.67
MR	108.356
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.93338
PM7_Total_Energy_ev	-4306.85488
PM7_Electronic_Energy_ev	-35160.45464
PM7_Dipole_Debye	11.46139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.053
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	376.05
PM7_COSMO_Volue_cubic_ang	444.9
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	11.053
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-7.344
PM7_Electronigativity_ev	7.344
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	7.270738204367754
OPENEYE_Name	~{N}-[(1~{S})-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-methyl-propyl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC(C)CC[NH+]2CCN(CC2)c3ccc(cc3)F
Canonical_SMILES	C[C@H](NC(=O)c1cccnc1)CC[NH+]1CCN(CC1)c1ccc(cc1)F
InChI	1/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/p+1/fC20H26FN4O/h23-24H/q+1
InChI_3D	1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,5,6,3,4,18,7,19,15,16,13,14,8,20,9,11,10,12,26,21,24,23,22,25/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;s13;s14;;;s18;s17s18;d7s8;s10s13s14;s15s16s19;s12s20;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s23;/rC:-.8675,.4975,0;;8.3508,5.2434,0;8.9387,3.611,0;9.2965,5.584,0;9.8844,3.9516,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;8.1767,4.2586,0;10.0681,4.9398,0;1.7328,-.0038,0;7.0616,2.9351,0;6.4738,4.5672,0;6.1159,2.5945,0;5.5281,4.2267,0;2.9636,-.8716,0;3.9661,.859,0;4.4674,1.7243,0;3.4648,-.0063,0;0,2.0104,0;7.2358,3.9197,0;5.3446,3.2386,0;2.5995,.495,0;1.7313,-1.0038,0;11.009,5.2787,0;-1.3001,.2469,0;0,-.5,0;7.9684,5.5655,0;8.8495,3.119,0;9.3836,6.0763,0;10.2654,3.6278,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5616,2.9343,0;7.1472,2.4424,0;6.2256,5.0013,0;6.8585,4.8866,0;6.3653,2.1611,0;5.7331,2.2729,0;5.0281,4.2303,0;5.4439,4.7195,0;3.3962,-1.1222,0;2.713,-1.3042,0;2.5309,-.6209,0;4.3988,.6084,0;3.5335,1.1097,0;4.0347,1.975,0;4.9,1.4737,0;3.8975,-.2569,0;2.6003,.995,0;4.8756,3.4121,0;
Duplicates	DB13687_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13687_s0_p7.sdf