CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192798 (106330)

Formula C₁₇H₁₈FN₃O₆S

MW 411.41

InChIKey SDLYZOYQWKDWJG-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 2.1822

PSA 128.53

MR 105.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.97547

PM7_Total_Energy_ev -5302.50031

PM7_Electronic_Energy_ev -39938.78738

PM7_Dipole_Debye 5.16987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 377.27

PM7_COSMO_Volue_cubic_ang 436.08

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 3.0229102272727273

OPENEYE_Name 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)S(=O)(=O)O)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES Fc1cc2c(cc1N1CCN(CC1)S(=O)(=O)O)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)/f/h23,25H

InChI_3D 1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,27,19,20,18,21,22,25,23,24,26,28/E:(1,2)(3,4)(5,6)(23,24)(25,26,27)/F:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,27,19,20,18,21,25,22,26,23,24,28/E:(1,2)(3,4)(5,6)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;s4s7s17;s5s13s14;s15s16;d8;d10;;;s10;;s6;s20d23d24s26;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s25;s26;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.9763,2.1362,0;-2.9814,3.8712,0;5.2125,-.017,0;-4.3464,3.5011,0;-.8653,-.5013,0;-3.4789,3.0037,0;.8712,-.9993,0;.8707,2.0185,0;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;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;5.6441,-.2695,0;-4.7786,3.2499,0;

Duplicates ChEBI192798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.sdf

Formula	C₁₇H₁₈FN₃O₆S
MW	411.41
InChIKey	SDLYZOYQWKDWJG-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	2.1822
PSA	128.53
MR	105.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.97547
PM7_Total_Energy_ev	-5302.50031
PM7_Electronic_Energy_ev	-39938.78738
PM7_Dipole_Debye	5.16987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	377.27
PM7_COSMO_Volue_cubic_ang	436.08
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	3.0229102272727273
OPENEYE_Name	1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)S(=O)(=O)O)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	Fc1cc2c(cc1N1CCN(CC1)S(=O)(=O)O)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)/f/h23,25H
InChI_3D	1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,27,19,20,18,21,22,25,23,24,26,28/E:(1,2)(3,4)(5,6)(23,24)(25,26,27)/F:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,27,19,20,18,21,25,22,26,23,24,28/E:(1,2)(3,4)(5,6)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCNNNOOOOOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;s4s7s17;s5s13s14;s15s16;d8;d10;;;s10;;s6;s20d23d24s26;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s25;s26;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.9763,2.1362,0;-2.9814,3.8712,0;5.2125,-.017,0;-4.3464,3.5011,0;-.8653,-.5013,0;-3.4789,3.0037,0;.8712,-.9993,0;.8707,2.0185,0;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;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;5.6441,-.2695,0;-4.7786,3.2499,0;
Duplicates	ChEBI192798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192798.sdf