CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11376_p0 (9142)

Formula C₁₉H₂₂FN₃O

MW 327.4

InChIKey XTKDAFGWCDAMPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.0087

PSA 36.44

MR 99.7845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.13551

PM7_Total_Energy_ev -3949.30999

PM7_Electronic_Energy_ev -29389.49988

PM7_Dipole_Debye 1.47292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 352.26

PM7_COSMO_Volue_cubic_ang 405.84

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.723053192174025

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

SMILES c1ccnc(c1)N2CCN(CC2)CCCC(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;8.6794,4.9873,0;7.8075,3.4873,0;9.5485,4.4821,0;8.6766,2.9821,0;.8675,.4975,0;-.8675,1.5027,0;7.8134,4.4873,0;9.5515,3.477,0;.8675,1.5027,0;6.9488,4.9899,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;6.0813,4.4924,0;5.2138,3.995,0;4.3463,3.4975,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.9518,5.9899,0;10.416,2.9744,0;0,-.5,0;-1.3001,.2469,0;8.6802,5.4873,0;7.3734,3.2392,0;9.9815,4.7321,0;8.6736,2.4821,0;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;6.3301,4.0587,0;5.8326,4.9262,0;5.4626,3.5612,0;4.9651,4.4287,0;4.5951,3.0638,0;4.0976,3.9313,0;

Duplicates DB11376_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.sdf

Formula	C₁₉H₂₂FN₃O
MW	327.4
InChIKey	XTKDAFGWCDAMPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.0087
PSA	36.44
MR	99.7845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.13551
PM7_Total_Energy_ev	-3949.30999
PM7_Electronic_Energy_ev	-29389.49988
PM7_Dipole_Debye	1.47292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	352.26
PM7_COSMO_Volue_cubic_ang	405.84
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.723053192174025
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]butan-1-one
SMILES	c1ccnc(c1)N2CCN(CC2)CCCC(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;8.6794,4.9873,0;7.8075,3.4873,0;9.5485,4.4821,0;8.6766,2.9821,0;.8675,.4975,0;-.8675,1.5027,0;7.8134,4.4873,0;9.5515,3.477,0;.8675,1.5027,0;6.9488,4.9899,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;6.0813,4.4924,0;5.2138,3.995,0;4.3463,3.4975,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.9518,5.9899,0;10.416,2.9744,0;0,-.5,0;-1.3001,.2469,0;8.6802,5.4873,0;7.3734,3.2392,0;9.9815,4.7321,0;8.6736,2.4821,0;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;6.3301,4.0587,0;5.8326,4.9262,0;5.4626,3.5612,0;4.9651,4.4287,0;4.5951,3.0638,0;4.0976,3.9313,0;
Duplicates	DB11376_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11376_p0.sdf