CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4304_p7 (1684)

Formula C₁₉H₁₈ClF₂N₃O₃

MW 409.82

InChIKey PNUZDKCDAWUEGK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.0508

PSA 90.18

MR 104.795

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.73548

PM7_Total_Energy_ev -5213.56834

PM7_Electronic_Energy_ev -40838.77715

PM7_Dipole_Debye 43.97887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.916

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 361.95

PM7_COSMO_Volue_cubic_ang 440.85

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 6.916

PM7_Energy_Gap_ev 5.193

PM7_Global_Hardness_ev 2.5965

PM7_Global_Softness_ev 0.38513383400731754

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.649125

PM7_Electrophilicity_ev 3.5929289909493547

OPENEYE_Name 7-[(5~{S},7~{S})-7-azaniumyl-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1~{R},2~{S})-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC(C4(C3)CC4)[NH3+])Cl)n(cc(c2=O)C(=O)[O-])C5CC5F

Canonical_SMILES F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)[NH3+])c(c2)F

InChI 1/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/f/h23H

InChI_3D 1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/p+1/t10-,12+,13+/m0/s1

AuxInfo 1/1/N:11,12,1,13,7,14,15,2,9,18,5,16,17,6,3,4,8,10,19,28,27,26,22,21,20,23,24,25/E:(1,2)(27,28)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FFClHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;;;s13;s14;s13s16;s11s12s15s17;s3s7s16;s4s14s15;s17;d8;d10;s10;s5;s18;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.9146,1.6247,0;-4.016,2.6219,0;2.9617,4.2014,0;-1.6255,2.8736,0;-2.4304,1.4699,0;2.6176,3.2625,0;-2.6044,3.0786,0;3.6048,3.4332,0;-3.1018,2.211,0;2.6125,1.5125,0;-1.5181,1.8794,0;-2.0686,4.7445,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.4718,3.9316,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-4.3957,1.4885,0;-3.697,1.1746,0;-3.8934,3.1066,0;-4.5147,2.6585,0;2.5291,4.4522,0;3.2836,4.584,0;-1.1255,2.8751,0;-1.5748,3.3711,0;-2.834,1.1748,0;-2.1791,1.0377,0;2.1254,3.3506,0;-3.0617,3.2806,0;3.7746,2.963,0;-2.5446,4.8976,0;-1.5926,4.5915,0;-1.9156,5.2205,0;

Duplicates ChEBI4304_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.sdf

Formula	C₁₉H₁₈ClF₂N₃O₃
MW	409.82
InChIKey	PNUZDKCDAWUEGK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.0508
PSA	90.18
MR	104.795
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.73548
PM7_Total_Energy_ev	-5213.56834
PM7_Electronic_Energy_ev	-40838.77715
PM7_Dipole_Debye	43.97887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.916
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	361.95
PM7_COSMO_Volue_cubic_ang	440.85
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	6.916
PM7_Energy_Gap_ev	5.193
PM7_Global_Hardness_ev	2.5965
PM7_Global_Softness_ev	0.38513383400731754
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.649125
PM7_Electrophilicity_ev	3.5929289909493547
OPENEYE_Name	7-[(5~{S},7~{S})-7-azaniumyl-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1~{R},2~{S})-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC(C4(C3)CC4)[NH3+])Cl)n(cc(c2=O)C(=O)[O-])C5CC5F
Canonical_SMILES	F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)[NH3+])c(c2)F
InChI	1/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/f/h23H
InChI_3D	1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/p+1/t10-,12+,13+/m0/s1
AuxInfo	1/1/N:11,12,1,13,7,14,15,2,9,18,5,16,17,6,3,4,8,10,19,28,27,26,22,21,20,23,24,25/E:(1,2)(27,28)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FFClHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;;;s13;s14;s13s16;s11s12s15s17;s3s7s16;s4s14s15;s17;d8;d10;s10;s5;s18;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.9146,1.6247,0;-4.016,2.6219,0;2.9617,4.2014,0;-1.6255,2.8736,0;-2.4304,1.4699,0;2.6176,3.2625,0;-2.6044,3.0786,0;3.6048,3.4332,0;-3.1018,2.211,0;2.6125,1.5125,0;-1.5181,1.8794,0;-2.0686,4.7445,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.4718,3.9316,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-4.3957,1.4885,0;-3.697,1.1746,0;-3.8934,3.1066,0;-4.5147,2.6585,0;2.5291,4.4522,0;3.2836,4.584,0;-1.1255,2.8751,0;-1.5748,3.3711,0;-2.834,1.1748,0;-2.1791,1.0377,0;2.1254,3.3506,0;-3.0617,3.2806,0;3.7746,2.963,0;-2.5446,4.8976,0;-1.5926,4.5915,0;-1.9156,5.2205,0;
Duplicates	ChEBI4304_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p7.sdf