CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06160_p0 (5684)

Formula C₂₃H₂₀F₂N₂O₄

MW 426.42

InChIKey NJDRXTDGYFKORP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 4.796

PSA 80.56

MR 115.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.2199

PM7_Total_Energy_ev -5578.54388

PM7_Electronic_Energy_ev -45514.48526

PM7_Dipole_Debye 4.24565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 398.82

PM7_COSMO_Volue_cubic_ang 475.74

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.4089907132243686

OPENEYE_Name 1-cyclopropyl-8-(difluoromethoxy)-7-[(1~{R})-1-methylisoindolin-5-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc2c(c(c1c3ccc4c(c3)CNC4C)OC(F)F)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES FC(Oc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)c1ccc2c(c1)CN[C@@H]2C)F

InChI 1/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1

AuxInfo 1/1/N:22,2,18,19,4,1,3,5,17,13,20,6,10,21,9,7,8,15,11,14,12,16,23,30,31,24,25,26,27,28,29/E:(3,4)(24,25)(29,30)/F:22,2,18,19,4,1,3,5,17,13,20,6,10,21,9,7,8,15,11,14,12,16,23,30,31,24,25,26,28,27,29/E:(3,4)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1s6;s3;s4;s5d9;d8;d7s11;;s8;d13s14;s15;s10;;s18;s9;s18s19;s20;;s17s20;s11s13s21;d14;d16;s16;s12s23;s23;s23;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s28;/rC:;-1.5225,2.8852,0;.8707,-.4993,0;-2.3927,3.3893,0;-2.3839,1.3777,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;-3.2585,2.8776,0;-3.2541,1.8705,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.2105,1.5551,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.2176,3.1844,0;2.6176,3.2625,0;-5.737,4.0528,0;.0047,3.7685,0;-4.8061,2.3673,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;.5047,4.6345,0;-.8614,4.2685,0;-.4326,-.2506,0;-1.0899,3.1358,0;.8712,-.9993,0;-2.3949,3.8893,0;-2.3815,.8777,0;3.9191,1.2491,0;-4.6424,1.3032,0;-4.0052,1.0992,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.0163,3.6421,0;2.1255,3.3511,0;-5.9851,3.6188,0;-5.4889,4.4869,0;-6.1711,4.301,0;-.2453,3.3355,0;-5.3061,2.3651,0;5.6441,-.2694,0;

Duplicates DB06160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.sdf

Formula	C₂₃H₂₀F₂N₂O₄
MW	426.42
InChIKey	NJDRXTDGYFKORP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	4.796
PSA	80.56
MR	115.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.2199
PM7_Total_Energy_ev	-5578.54388
PM7_Electronic_Energy_ev	-45514.48526
PM7_Dipole_Debye	4.24565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	398.82
PM7_COSMO_Volue_cubic_ang	475.74
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.4089907132243686
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-7-[(1~{R})-1-methylisoindolin-5-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc2c(c(c1c3ccc4c(c3)CNC4C)OC(F)F)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	FC(Oc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)c1ccc2c(c1)CN[C@@H]2C)F
InChI	1/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
AuxInfo	1/1/N:22,2,18,19,4,1,3,5,17,13,20,6,10,21,9,7,8,15,11,14,12,16,23,30,31,24,25,26,27,28,29/E:(3,4)(24,25)(29,30)/F:22,2,18,19,4,1,3,5,17,13,20,6,10,21,9,7,8,15,11,14,12,16,23,30,31,24,25,26,28,27,29/E:(3,4)(24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1s6;s3;s4;s5d9;d8;d7s11;;s8;d13s14;s15;s10;;s18;s9;s18s19;s20;;s17s20;s11s13s21;d14;d16;s16;s12s23;s23;s23;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s24;s28;/rC:;-1.5225,2.8852,0;.8707,-.4993,0;-2.3927,3.3893,0;-2.3839,1.3777,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;-3.2585,2.8776,0;-3.2541,1.8705,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.2105,1.5551,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.2176,3.1844,0;2.6176,3.2625,0;-5.737,4.0528,0;.0047,3.7685,0;-4.8061,2.3673,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;.5047,4.6345,0;-.8614,4.2685,0;-.4326,-.2506,0;-1.0899,3.1358,0;.8712,-.9993,0;-2.3949,3.8893,0;-2.3815,.8777,0;3.9191,1.2491,0;-4.6424,1.3032,0;-4.0052,1.0992,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.0163,3.6421,0;2.1255,3.3511,0;-5.9851,3.6188,0;-5.4889,4.4869,0;-6.1711,4.301,0;-.2453,3.3355,0;-5.3061,2.3651,0;5.6441,-.2694,0;
Duplicates	DB06160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06160_p0.sdf