CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111278_t0 (12270)

Formula C₁₇H₁₆FN₃O₆

MW 377.33

InChIKey MLVROEMVJFRDEW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 2.3981

PSA 121.43

MR 96.8558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.47288

PM7_Total_Energy_ev -5094.98132

PM7_Electronic_Energy_ev -38995.93072

PM7_Dipole_Debye 2.70409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 340.93

PM7_COSMO_Volue_cubic_ang 406.32

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.940632104304851

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-morpholino-8-nitro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCOCC3)[N+](=O)[O-])n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES O[N](=O)c1c(N2CCOCC2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H16FN3O6/c18-12-7-10-13(15(21(25)26)14(12)19-3-5-27-6-4-19)20(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H17FN3O6/c18-12-7-10-13(15(21(25)26)14(12)19-3-5-27-6-4-19)20(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)(H,25,26)

AuxInfo 1/1/N:11,12,13,14,15,16,1,7,17,2,9,6,3,4,5,8,10,27,19,18,20,22,23,26,21,24,25/E:(1,2)(3,4)(5,6)(23,24)(25,26)/F:11,12,13,14,15,16,1,7,17,2,9,6,3,4,5,8,10,27,19,18,20,22,26,23,21,24,25/E:(1,2)(3,4)(5,6)(25,26)/CRV:21.5/rA:43nCCCCCCCCCCCCCCCCCNNN+O-OOOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;s3s7s17;s4s13s14;s5;s20;d8;d10;d20;s15s16;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s26;/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;3.6025,2.6843,0;2.9622,3.4525,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;.8707,3.2685,0;.0047,3.7685,0;2.5983,-1.5053,0;4.3381,-1.5121,0;1.7367,3.7685,0;-2.6115,2.5064,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;2.1233,2.6011,0;5.6441,-.2694,0;

Duplicates CHEMBL111278_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.sdf

Formula	C₁₇H₁₆FN₃O₆
MW	377.33
InChIKey	MLVROEMVJFRDEW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	2.3981
PSA	121.43
MR	96.8558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.47288
PM7_Total_Energy_ev	-5094.98132
PM7_Electronic_Energy_ev	-38995.93072
PM7_Dipole_Debye	2.70409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	340.93
PM7_COSMO_Volue_cubic_ang	406.32
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.940632104304851
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-morpholino-8-nitro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCOCC3)[N+](=O)[O-])n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	O[N](=O)c1c(N2CCOCC2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H16FN3O6/c18-12-7-10-13(15(21(25)26)14(12)19-3-5-27-6-4-19)20(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H17FN3O6/c18-12-7-10-13(15(21(25)26)14(12)19-3-5-27-6-4-19)20(9-1-2-9)8-11(16(10)22)17(23)24/h7-9H,1-6H2,(H,23,24)(H,25,26)
AuxInfo	1/1/N:11,12,13,14,15,16,1,7,17,2,9,6,3,4,5,8,10,27,19,18,20,22,23,26,21,24,25/E:(1,2)(3,4)(5,6)(23,24)(25,26)/F:11,12,13,14,15,16,1,7,17,2,9,6,3,4,5,8,10,27,19,18,20,22,26,23,21,24,25/E:(1,2)(3,4)(5,6)(25,26)/CRV:21.5/rA:43nCCCCCCCCCCCCCCCCCNNN+O-OOOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;s3s7s17;s4s13s14;s5;s20;d8;d10;d20;s15s16;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s26;/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;3.6025,2.6843,0;2.9622,3.4525,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;.8707,3.2685,0;.0047,3.7685,0;2.5983,-1.5053,0;4.3381,-1.5121,0;1.7367,3.7685,0;-2.6115,2.5064,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;2.1233,2.6011,0;5.6441,-.2694,0;
Duplicates	CHEMBL111278_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111278_t0.sdf