CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11404_p0 (9162)

Formula C₁₉H₂₂FN₃O₃

MW 359.4

InChIKey SPFYMRJSYKOXGV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 2.3185

PSA 65.78

MR 104.954

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.09492

PM7_Total_Energy_ev -4539.34246

PM7_Electronic_Energy_ev -34981.81644

PM7_Dipole_Debye 8.94177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 368.43

PM7_COSMO_Volue_cubic_ang 422.25

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.7566887076135638

OPENEYE_Name 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)CC)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

AuxInfo 1/1/N:18,19,11,12,15,16,13,14,1,2,7,17,3,9,6,4,5,8,10,26,22,21,20,23,24,25/E:(3,4)(5,6)(7,8)(25,26)/F:18,19,11,12,15,16,13,14,1,2,7,17,3,9,6,4,5,8,10,26,22,21,20,23,25,24/E:(3,4)(5,6)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;s18;s4s7s17;s5s13s14;s15s16s19;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.3464,3.5011,0;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-4.5951,3.0674,0;-4.0976,3.9349,0;-4.7801,3.7499,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2695,0;

Duplicates DB11404_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.sdf

Formula	C₁₉H₂₂FN₃O₃
MW	359.4
InChIKey	SPFYMRJSYKOXGV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	2.3185
PSA	65.78
MR	104.954
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.09492
PM7_Total_Energy_ev	-4539.34246
PM7_Electronic_Energy_ev	-34981.81644
PM7_Dipole_Debye	8.94177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	368.43
PM7_COSMO_Volue_cubic_ang	422.25
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.7566887076135638
OPENEYE_Name	1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)CC)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
AuxInfo	1/1/N:18,19,11,12,15,16,13,14,1,2,7,17,3,9,6,4,5,8,10,26,22,21,20,23,24,25/E:(3,4)(5,6)(7,8)(25,26)/F:18,19,11,12,15,16,13,14,1,2,7,17,3,9,6,4,5,8,10,26,22,21,20,23,25,24/E:(3,4)(5,6)(7,8)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;s18;s4s7s17;s5s13s14;s15s16s19;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.3464,3.5011,0;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-4.5951,3.0674,0;-4.0976,3.9349,0;-4.7801,3.7499,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2695,0;
Duplicates	DB11404_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11404_p0.sdf