CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4304_p0 (1683)

Formula C₁₉H₁₈ClF₂N₃O₃

MW 409.82

InChIKey PNUZDKCDAWUEGK-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 3.4679

PSA 88.56

MR 103.538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.02759

PM7_Total_Energy_ev -5216.72364

PM7_Electronic_Energy_ev -40573.34243

PM7_Dipole_Debye 5.58778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 364.32

PM7_COSMO_Volue_cubic_ang 444.62

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.2054729974160208

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

SMILES c1c2c(c(c(c1F)N3CC(C4(C3)CC4)N)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)N)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/h27H

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)/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:11,12,1,13,7,14,15,2,9,18,5,16,17,6,3,4,8,10,19,28,27,26,22,21,20,23,25,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.8582,3.7033,0;-2.77,3.2871,0;2.9617,4.2014,0;-1.7798,1.0968,0;-.9749,2.5005,0;2.6176,3.2625,0;-2.4511,1.8381,0;3.6048,3.4332,0;-1.9537,2.7056,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.6183,.5342,0;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;-1.9837,4.1873,0;-1.3598,3.7428,0;-3.1264,2.9364,0;-3.0535,3.699,0;2.5291,4.4522,0;3.2836,4.584,0;-1.5285,.6646,0;-2.1835,.8017,0;-.9241,2.9979,0;-.4749,2.5019,0;2.1254,3.3506,0;-2.8565,2.1308,0;3.7746,2.963,0;-3.4624,.0591,0;-4.1077,.6367,0;5.6441,-.2694,0;

Duplicates ChEBI4304_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.sdf

Formula	C₁₉H₁₈ClF₂N₃O₃
MW	409.82
InChIKey	PNUZDKCDAWUEGK-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	3.4679
PSA	88.56
MR	103.538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.02759
PM7_Total_Energy_ev	-5216.72364
PM7_Electronic_Energy_ev	-40573.34243
PM7_Dipole_Debye	5.58778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	364.32
PM7_COSMO_Volue_cubic_ang	444.62
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.2054729974160208
OPENEYE_Name	7-[(5~{S},7~{S})-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1~{R},2~{S})-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CC(C4(C3)CC4)N)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)N)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/h27H
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)/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:11,12,1,13,7,14,15,2,9,18,5,16,17,6,3,4,8,10,19,28,27,26,22,21,20,23,25,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.8582,3.7033,0;-2.77,3.2871,0;2.9617,4.2014,0;-1.7798,1.0968,0;-.9749,2.5005,0;2.6176,3.2625,0;-2.4511,1.8381,0;3.6048,3.4332,0;-1.9537,2.7056,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.6183,.5342,0;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;-1.9837,4.1873,0;-1.3598,3.7428,0;-3.1264,2.9364,0;-3.0535,3.699,0;2.5291,4.4522,0;3.2836,4.584,0;-1.5285,.6646,0;-2.1835,.8017,0;-.9241,2.9979,0;-.4749,2.5019,0;2.1254,3.3506,0;-2.8565,2.1308,0;3.7746,2.963,0;-3.4624,.0591,0;-4.1077,.6367,0;5.6441,-.2694,0;
Duplicates	ChEBI4304_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4304_p0.sdf