CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108923_p0 (9550)

Formula C₁₈H₁₉ClFN₃O₃

MW 379.82

InChIKey FTWQUUSTDCEDCA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.5818

PSA 65.78

MR 105.157

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.52919

PM7_Total_Energy_ev -4642.7111

PM7_Electronic_Energy_ev -35505.51682

PM7_Dipole_Debye 9.94969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 363.88

PM7_COSMO_Volue_cubic_ang 420.3

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.9577784911204805

OPENEYE_Name 5-chloro-1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1N3CCN(CC3)C)F)Cl)c(=O)c(cn2C4CC4)C(=O)O

Canonical_SMILES CN1CCN(CC1)c1cc2c(c(c1F)Cl)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C18H19ClFN3O3/c1-21-4-6-22(7-5-21)13-8-12-14(15(19)16(13)20)17(24)11(18(25)26)9-23(12)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H19ClFN3O3/c1-21-4-6-22(7-5-21)13-8-12-14(15(19)16(13)20)17(24)11(18(25)26)9-23(12)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)

AuxInfo 1/1/N:18,11,12,15,16,13,14,1,7,17,9,3,4,2,6,5,8,10,26,25,21,20,19,22,23,24/E:(2,3)(4,5)(6,7)(25,26)/F:18,11,12,15,16,13,14,1,7,17,9,3,4,2,6,5,8,10,26,25,21,20,19,22,24,23/E:(2,3)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;s3s7s17;s4s13s14;s15s16s18;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;/rC:.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,-.4993,0;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;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2871,4.5843,0;-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;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;5.6441,-.2694,0;

Duplicates CHEMBL108923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.sdf

Formula	C₁₈H₁₉ClFN₃O₃
MW	379.82
InChIKey	FTWQUUSTDCEDCA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.5818
PSA	65.78
MR	105.157
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.52919
PM7_Total_Energy_ev	-4642.7111
PM7_Electronic_Energy_ev	-35505.51682
PM7_Dipole_Debye	9.94969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	363.88
PM7_COSMO_Volue_cubic_ang	420.3
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.9577784911204805
OPENEYE_Name	5-chloro-1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1N3CCN(CC3)C)F)Cl)c(=O)c(cn2C4CC4)C(=O)O
Canonical_SMILES	CN1CCN(CC1)c1cc2c(c(c1F)Cl)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C18H19ClFN3O3/c1-21-4-6-22(7-5-21)13-8-12-14(15(19)16(13)20)17(24)11(18(25)26)9-23(12)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H19ClFN3O3/c1-21-4-6-22(7-5-21)13-8-12-14(15(19)16(13)20)17(24)11(18(25)26)9-23(12)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)
AuxInfo	1/1/N:18,11,12,15,16,13,14,1,7,17,9,3,4,2,6,5,8,10,26,25,21,20,19,22,23,24/E:(2,3)(4,5)(6,7)(25,26)/F:18,11,12,15,16,13,14,1,7,17,9,3,4,2,6,5,8,10,26,25,21,20,19,22,24,23/E:(2,3)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;s3s7s17;s4s13s14;s15s16s18;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;/rC:.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,-.4993,0;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;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2871,4.5843,0;-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;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;5.6441,-.2694,0;
Duplicates	CHEMBL108923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108923_p0.sdf