CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34553_p7 (11059)

Formula C₂₀H₂₄FN₃O₄

MW 389.43

InChIKey MGQLHRYJBWGORO-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.4093

PSA 88.38

MR 108.695

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.69681

PM7_Total_Energy_ev -4980.42726

PM7_Electronic_Energy_ev -41256.46628

PM7_Dipole_Debye 50.70721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.566

PM7_LUMO_Energy_ev -2.405

PM7_COSMO_Area_square_ang 381.64

PM7_COSMO_Volue_cubic_ang 460.2

PM7_Electron_Affinity_ev 2.405

PM7_Ionization_Energy_ev 6.566

PM7_Energy_Gap_ev 4.161

PM7_Global_Hardness_ev 2.0805

PM7_Global_Softness_ev 0.4806536890170632

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.520125

PM7_Electrophilicity_ev 4.8353064768084595

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-7-[(1~{S},3~{R})-3-(methylammonio)-1-piperidyl]-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CCCC(C3)[NH2+]C)OC)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES C[NH2+][C@@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/f/h22H

InChI_3D 1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/p+1/t11-/m1/s1

AuxInfo 1/1/N:19,20,11,14,12,13,15,1,16,7,18,17,2,9,6,3,4,8,5,10,28,23,22,21,24,25,26,27/E:(5,6)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s12;s11;s11;;s12s13;s14s16;;;s3s7s17;s4s15s16;s18s19;d8;d10;s10;s5s20;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s23;/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;-1.7484,3.0115,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,2.5064,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6154,2.5125,0;-2.6115,1.5063,0;-3.5469,-1.0797,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2067,-.1393,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0717,3.3929,0;-1.4285,3.3957,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.1233,2.6011,0;-3.104,1.5927,0;-3.0767,-1.2498,0;-4.0171,-.9096,0;-3.7169,-1.5499,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-2.7365,-.3094,0;-3.6769,.0308,0;

Duplicates ChEBI34553_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.sdf

Formula	C₂₀H₂₄FN₃O₄
MW	389.43
InChIKey	MGQLHRYJBWGORO-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.4093
PSA	88.38
MR	108.695
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.69681
PM7_Total_Energy_ev	-4980.42726
PM7_Electronic_Energy_ev	-41256.46628
PM7_Dipole_Debye	50.70721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.566
PM7_LUMO_Energy_ev	-2.405
PM7_COSMO_Area_square_ang	381.64
PM7_COSMO_Volue_cubic_ang	460.2
PM7_Electron_Affinity_ev	2.405
PM7_Ionization_Energy_ev	6.566
PM7_Energy_Gap_ev	4.161
PM7_Global_Hardness_ev	2.0805
PM7_Global_Softness_ev	0.4806536890170632
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.520125
PM7_Electrophilicity_ev	4.8353064768084595
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-[(1~{S},3~{R})-3-(methylammonio)-1-piperidyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CCCC(C3)[NH2+]C)OC)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	C[NH2+][C@@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/f/h22H
InChI_3D	1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/p+1/t11-/m1/s1
AuxInfo	1/1/N:19,20,11,14,12,13,15,1,16,7,18,17,2,9,6,3,4,8,5,10,28,23,22,21,24,25,26,27/E:(5,6)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s12;s11;s11;;s12s13;s14s16;;;s3s7s17;s4s15s16;s18s19;d8;d10;s10;s5s20;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s23;/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;-1.7484,3.0115,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,2.5064,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6154,2.5125,0;-2.6115,1.5063,0;-3.5469,-1.0797,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2067,-.1393,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0717,3.3929,0;-1.4285,3.3957,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.1233,2.6011,0;-3.104,1.5927,0;-3.0767,-1.2498,0;-4.0171,-.9096,0;-3.7169,-1.5499,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-2.7365,-.3094,0;-3.6769,.0308,0;
Duplicates	ChEBI34553_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34553_p7.sdf