CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09224_p0 (8876)

Formula C₁₆H₂₂FNO

MW 263.36

InChIKey DKMFBWQBDIGMHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.4584

PSA 20.31

MR 79.7475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.44438

PM7_Total_Energy_ev -3209.54172

PM7_Electronic_Energy_ev -22325.41103

PM7_Dipole_Debye 3.11461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 298.23

PM7_COSMO_Volue_cubic_ang 346.57

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.684223795068765

OPENEYE_Name 1-(4-fluorophenyl)-4-(4-methyl-1-piperidyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)C)F

Canonical_SMILES CC1CCN(CC1)CCCC(=O)c1ccc(cc1)F

InChI 1/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3

InChI_3D 1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3

AuxInfo 1/0/N:13,15,14,1,2,3,4,8,9,16,10,11,12,5,6,7,19,17,18/E:(4,5)(6,7)(8,9)(11,12)/rA:41nCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s8s9;s12;s7;s14;s15;s10s11s16;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;.866,6.5104,0;2.6071,7.5156,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09224_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.sdf

Formula	C₁₆H₂₂FNO
MW	263.36
InChIKey	DKMFBWQBDIGMHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.4584
PSA	20.31
MR	79.7475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.44438
PM7_Total_Energy_ev	-3209.54172
PM7_Electronic_Energy_ev	-22325.41103
PM7_Dipole_Debye	3.11461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	298.23
PM7_COSMO_Volue_cubic_ang	346.57
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.684223795068765
OPENEYE_Name	1-(4-fluorophenyl)-4-(4-methyl-1-piperidyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)C)F
Canonical_SMILES	CC1CCN(CC1)CCCC(=O)c1ccc(cc1)F
InChI	1/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChI_3D	1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
AuxInfo	1/0/N:13,15,14,1,2,3,4,8,9,16,10,11,12,5,6,7,19,17,18/E:(4,5)(6,7)(8,9)(11,12)/rA:41nCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s8s9;s12;s7;s14;s15;s10s11s16;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;.866,6.5104,0;2.6071,7.5156,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09224_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p0.sdf