CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11376_p7 (9143)

Formula C₁₉H₂₃FN₃O

MW 328.41

InChIKey XTKDAFGWCDAMPY-PMZNNHHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2229

PSA 37.64

MR 100.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.83085

PM7_Total_Energy_ev -3956.76901

PM7_Electronic_Energy_ev -29890.38303

PM7_Dipole_Debye 7.21779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.565

PM7_LUMO_Energy_ev -3.779

PM7_COSMO_Area_square_ang 353.15

PM7_COSMO_Volue_cubic_ang 403.01

PM7_Electron_Affinity_ev 3.779

PM7_Ionization_Energy_ev 11.565

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -7.672

PM7_Electronigativity_ev 7.672

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 7.5596691497559725

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-ium-1-yl]butan-1-one

SMILES c1ccnc(c1)N2CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[NH+]1CCN(CC1)c1ccccn1

InChI 1/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/p+1/fC19H23FN3O/h22H/q+1

InChI_3D 1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/p+1

AuxInfo 1/1/N:1,2,18,17,7,3,4,5,6,8,19,15,16,13,14,9,10,12,11,24,20,22,21,23/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;s13;s14;s12;s17;s18;d8s11;s11s13s14;s15s16s19;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;6.4333,8.575,0;6.7328,6.866,0;7.4234,8.7485,0;7.7229,7.0396,0;.8675,.4975,0;-.8675,1.5027,0;6.093,7.6346,0;8.0732,7.9817,0;.8675,1.5027,0;5.108,7.462,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.765,6.5226,0;4.422,5.5833,0;4.0791,4.644,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.466,8.2287,0;9.0582,8.1543,0;0,-.5,0;-1.3001,.2469,0;6.1117,8.9579,0;6.5606,6.3966,0;7.5935,9.2187,0;8.0428,6.6553,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.2347,6.3511,0;4.2954,6.6941,0;4.8917,5.4118,0;3.9524,5.7548,0;4.5487,4.4725,0;3.6094,4.8154,0;3.9708,2.9109,0;

Duplicates DB11376_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.sdf

Formula	C₁₉H₂₃FN₃O
MW	328.41
InChIKey	XTKDAFGWCDAMPY-PMZNNHHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2229
PSA	37.64
MR	100.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.83085
PM7_Total_Energy_ev	-3956.76901
PM7_Electronic_Energy_ev	-29890.38303
PM7_Dipole_Debye	7.21779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.565
PM7_LUMO_Energy_ev	-3.779
PM7_COSMO_Area_square_ang	353.15
PM7_COSMO_Volue_cubic_ang	403.01
PM7_Electron_Affinity_ev	3.779
PM7_Ionization_Energy_ev	11.565
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-7.672
PM7_Electronigativity_ev	7.672
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	7.5596691497559725
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-ium-1-yl]butan-1-one
SMILES	c1ccnc(c1)N2CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[NH+]1CCN(CC1)c1ccccn1
InChI	1/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/p+1/fC19H23FN3O/h22H/q+1
InChI_3D	1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/p+1
AuxInfo	1/1/N:1,2,18,17,7,3,4,5,6,8,19,15,16,13,14,9,10,12,11,24,20,22,21,23/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;s13;s14;s12;s17;s18;d8s11;s11s13s14;s15s16s19;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;6.4333,8.575,0;6.7328,6.866,0;7.4234,8.7485,0;7.7229,7.0396,0;.8675,.4975,0;-.8675,1.5027,0;6.093,7.6346,0;8.0732,7.9817,0;.8675,1.5027,0;5.108,7.462,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.765,6.5226,0;4.422,5.5833,0;4.0791,4.644,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.466,8.2287,0;9.0582,8.1543,0;0,-.5,0;-1.3001,.2469,0;6.1117,8.9579,0;6.5606,6.3966,0;7.5935,9.2187,0;8.0428,6.6553,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.2347,6.3511,0;4.2954,6.6941,0;4.8917,5.4118,0;3.9524,5.7548,0;4.5487,4.4725,0;3.6094,4.8154,0;3.9708,2.9109,0;
Duplicates	DB11376_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p7.sdf