CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188832_p7 (103116)

Formula C₂₁H₂₆FN₃O₄

MW 403.45

InChIKey SUQUWONDIBHQOZ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 0.28

logP 1.6553

PSA 88.38

MR 113.502

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.4249

PM7_Total_Energy_ev -5130.21865

PM7_Electronic_Energy_ev -43534.32541

PM7_Dipole_Debye 54.50735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.432

PM7_LUMO_Energy_ev -2.567

PM7_COSMO_Area_square_ang 399.98

PM7_COSMO_Volue_cubic_ang 480.46

PM7_Electron_Affinity_ev 2.567

PM7_Ionization_Energy_ev 6.432

PM7_Energy_Gap_ev 3.865

PM7_Global_Hardness_ev 1.9325

PM7_Global_Softness_ev 0.517464424320828

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.483125

PM7_Electrophilicity_ev 5.238163065976714

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

SMILES c1c2c(c(c(c1F)N3CCC(C3)C(C)[NH2+]C)OC)n(cc(c2=O)C(=O)[O-])C4CC4

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

InChI 1/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/f/h23H

InChI_3D 1S/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/p+1/t11-,12+/m0/s1

AuxInfo 1/1/N:18,19,20,11,12,13,14,1,15,7,21,16,17,2,9,6,3,4,8,5,10,29,24,23,22,25,26,27,28/E:(4,5)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;;s13s15;s11s12;;;;s16s18;s3s7s17;s4s14s15;s19s21;d8;d10;s10;s5s20;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s24;/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;3.6046,3.4343,0;2.9644,4.2025,0;-2.6054,3.0829,0;-1.6276,2.8738,0;-2.4354,1.4698,0;-3.1049,2.2148,0;2.6176,3.2625,0;-4.9454,.1715,0;-5.7622,2.253,0;.0047,3.7685,0;-4.2761,.9145,0;2.6125,1.5125,0;-1.5181,1.8794,0;-5.0191,1.5838,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.0623,3.286,0;-2.4507,3.5583,0;-1.5757,3.3711,0;-1.1276,2.8752,0;-2.1853,1.0369,0;-2.84,1.1761,0;-3.5096,2.5085,0;2.1255,3.3511,0;-5.3169,.5061,0;-4.5738,-.1631,0;-5.28,-.2,0;-5.4275,2.6246,0;-6.0968,1.8815,0;-6.1337,2.5877,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-3.9046,.5799,0;-5.3538,1.2123,0;-4.6845,1.9553,0;

Duplicates ChEBI188832_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.sdf

Formula	C₂₁H₂₆FN₃O₄
MW	403.45
InChIKey	SUQUWONDIBHQOZ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	0.28
logP	1.6553
PSA	88.38
MR	113.502
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.4249
PM7_Total_Energy_ev	-5130.21865
PM7_Electronic_Energy_ev	-43534.32541
PM7_Dipole_Debye	54.50735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.432
PM7_LUMO_Energy_ev	-2.567
PM7_COSMO_Area_square_ang	399.98
PM7_COSMO_Volue_cubic_ang	480.46
PM7_Electron_Affinity_ev	2.567
PM7_Ionization_Energy_ev	6.432
PM7_Energy_Gap_ev	3.865
PM7_Global_Hardness_ev	1.9325
PM7_Global_Softness_ev	0.517464424320828
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.483125
PM7_Electrophilicity_ev	5.238163065976714
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-[(3~{R})-3-[(1~{S})-1-(methylammonio)ethyl]pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CCC(C3)C(C)[NH2+]C)OC)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	C[NH2+][C@H]([C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)C
InChI	1/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/f/h23H
InChI_3D	1S/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:18,19,20,11,12,13,14,1,15,7,21,16,17,2,9,6,3,4,8,5,10,29,24,23,22,25,26,27,28/E:(4,5)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;;s13s15;s11s12;;;;s16s18;s3s7s17;s4s14s15;s19s21;d8;d10;s10;s5s20;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s24;/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;3.6046,3.4343,0;2.9644,4.2025,0;-2.6054,3.0829,0;-1.6276,2.8738,0;-2.4354,1.4698,0;-3.1049,2.2148,0;2.6176,3.2625,0;-4.9454,.1715,0;-5.7622,2.253,0;.0047,3.7685,0;-4.2761,.9145,0;2.6125,1.5125,0;-1.5181,1.8794,0;-5.0191,1.5838,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-3.0623,3.286,0;-2.4507,3.5583,0;-1.5757,3.3711,0;-1.1276,2.8752,0;-2.1853,1.0369,0;-2.84,1.1761,0;-3.5096,2.5085,0;2.1255,3.3511,0;-5.3169,.5061,0;-4.5738,-.1631,0;-5.28,-.2,0;-5.4275,2.6246,0;-6.0968,1.8815,0;-6.1337,2.5877,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-3.9046,.5799,0;-5.3538,1.2123,0;-4.6845,1.9553,0;
Duplicates	ChEBI188832_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188832_p7.sdf