CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09224_p7 (8877)

Formula C₁₆H₂₃FNO

MW 264.36

InChIKey DKMFBWQBDIGMHM-JRQDZHEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.6726

PSA 21.51

MR 80.7102

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.26635

PM7_Total_Energy_ev -3217.19587

PM7_Electronic_Energy_ev -22633.18976

PM7_Dipole_Debye 9.62797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.858

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 301.15

PM7_COSMO_Volue_cubic_ang 342.99

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 12.858

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -8.3165

PM7_Electronigativity_ev 8.3165

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 7.614683722338435

OPENEYE_Name 1-(4-fluorophenyl)-4-(4-methylpiperidin-1-ium-1-yl)butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)C)F

Canonical_SMILES C[C@@H]1CC[N@H+](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/p+1/fC16H23FNO/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09224_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.sdf

Formula	C₁₆H₂₃FNO
MW	264.36
InChIKey	DKMFBWQBDIGMHM-JRQDZHEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.6726
PSA	21.51
MR	80.7102
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.26635
PM7_Total_Energy_ev	-3217.19587
PM7_Electronic_Energy_ev	-22633.18976
PM7_Dipole_Debye	9.62797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.858
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	301.15
PM7_COSMO_Volue_cubic_ang	342.99
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	12.858
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-8.3165
PM7_Electronigativity_ev	8.3165
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	7.614683722338435
OPENEYE_Name	1-(4-fluorophenyl)-4-(4-methylpiperidin-1-ium-1-yl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)C)F
Canonical_SMILES	C[C@@H]1CC[N@H+](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/p+1/fC16H23FNO/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09224_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09224_p7.sdf