CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16219 (12924)

Formula C₁₉H₂₁FN₂O₄

MW 360.39

InChIKey JYJTVFIEFKZWCJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 2.3721

PSA 82.77

MR 99.4641

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.16363

PM7_Total_Energy_ev -4636.80787

PM7_Electronic_Energy_ev -36269.42252

PM7_Dipole_Debye 6.41126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 346.44

PM7_COSMO_Volue_cubic_ang 411.66

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.0074955489614243

OPENEYE_Name (12~{S})-7-fluoro-8-(4-hydroxy-1-piperidyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

SMILES c1c2c3c(c(c1F)N4CCC(CC4)O)CCC(n3cc(c2=O)C(=O)O)C

Canonical_SMILES O[C@@H]1CCN(CC1)c1c(F)cc2c3c1CC[C@@H](n3cc(c2=O)C(=O)O)C

InChI 1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1

AuxInfo 1/1/N:19,12,11,13,14,15,16,1,7,18,17,3,2,9,6,4,5,8,10,26,21,20,25,22,23,24/E:(4,5)(6,7)(25,26)/F:19,12,11,13,14,15,16,1,7,18,17,3,2,9,6,4,5,8,10,26,21,20,25,22,24,23/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;;s2;d7s8;s9;s3;s11;;;s13;s14;s13s14;s12;s18;s4s7s18;s5s15s16;d8;d10;s10;s17;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s24;s25;/rC:.8707,-.4993,0;1.7371,0,0;.8707,1.5185,0;1.7393,1.0052,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;.8761,2.5245,0;1.7576,3.0193,0;-2.3991,3.3845,0;-3.2621,1.8794,0;-1.527,2.8845,0;-2.3901,1.3794,0;-3.2622,2.8794,0;2.6262,2.5061,0;3.2428,4.1439,0;2.6132,1.498,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-4.985,2.5721,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;1.4406,3.406,0;2.0831,3.3988,0;-2.7223,3.766,0;-2.0792,3.7688,0;-3.4322,1.4092,0;-3.7546,1.9657,0;-1.3583,3.3552,0;-1.034,2.8011,0;-2.0691,.9961,0;-2.7111,.9961,0;-3.435,3.3486,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;5.6441,-.2696,0;-5.3071,2.9545,0;

Duplicates DB16219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.sdf

Formula	C₁₉H₂₁FN₂O₄
MW	360.39
InChIKey	JYJTVFIEFKZWCJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	2.3721
PSA	82.77
MR	99.4641
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.16363
PM7_Total_Energy_ev	-4636.80787
PM7_Electronic_Energy_ev	-36269.42252
PM7_Dipole_Debye	6.41126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	346.44
PM7_COSMO_Volue_cubic_ang	411.66
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.0074955489614243
OPENEYE_Name	(12~{S})-7-fluoro-8-(4-hydroxy-1-piperidyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILES	c1c2c3c(c(c1F)N4CCC(CC4)O)CCC(n3cc(c2=O)C(=O)O)C
Canonical_SMILES	O[C@@H]1CCN(CC1)c1c(F)cc2c3c1CC[C@@H](n3cc(c2=O)C(=O)O)C
InChI	1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1
AuxInfo	1/1/N:19,12,11,13,14,15,16,1,7,18,17,3,2,9,6,4,5,8,10,26,21,20,25,22,23,24/E:(4,5)(6,7)(25,26)/F:19,12,11,13,14,15,16,1,7,18,17,3,2,9,6,4,5,8,10,26,21,20,25,22,24,23/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;;s2;d7s8;s9;s3;s11;;;s13;s14;s13s14;s12;s18;s4s7s18;s5s15s16;d8;d10;s10;s17;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s24;s25;/rC:.8707,-.4993,0;1.7371,0,0;.8707,1.5185,0;1.7393,1.0052,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;.8761,2.5245,0;1.7576,3.0193,0;-2.3991,3.3845,0;-3.2621,1.8794,0;-1.527,2.8845,0;-2.3901,1.3794,0;-3.2622,2.8794,0;2.6262,2.5061,0;3.2428,4.1439,0;2.6132,1.498,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-4.985,2.5721,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;1.4406,3.406,0;2.0831,3.3988,0;-2.7223,3.766,0;-2.0792,3.7688,0;-3.4322,1.4092,0;-3.7546,1.9657,0;-1.3583,3.3552,0;-1.034,2.8011,0;-2.0691,.9961,0;-2.7111,.9961,0;-3.435,3.3486,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;5.6441,-.2696,0;-5.3071,2.9545,0;
Duplicates	DB16219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16219.sdf