CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109111_p0 (9761)

Formula C₁₉H₂₂FN₃O₄

MW 375.4

InChIKey PWPWDJFIVUZQPA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 1.9937

PSA 83.8

MR 105.945

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.92184

PM7_Total_Energy_ev -4835.40947

PM7_Electronic_Energy_ev -38201.11201

PM7_Dipole_Debye 8.16564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 363.99

PM7_COSMO_Volue_cubic_ang 425.43

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.8474167942339585

OPENEYE_Name 6-fluoro-4-oxo-7-piperazin-1-yl-1-tetrahydropyran-4-yl-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CCOCC4

Canonical_SMILES Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CCOCC1

InChI 1/C19H22FN3O4/c20-15-9-13-16(10-17(15)22-5-3-21-4-6-22)23(12-1-7-27-8-2-12)11-14(18(13)24)19(25)26/h9-12,21H,1-8H2,(H,25,26)/f/h25H

InChI_3D 1S/C19H22FN3O4/c20-15-9-13-16(10-17(15)22-5-3-21-4-6-22)23(12-1-7-27-8-2-12)11-14(18(13)24)19(25)26/h9-12,21H,1-8H2,(H,25,26)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,7,19,3,9,6,4,5,8,10,27,20,22,21,23,24,26,25/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:11,12,13,14,15,16,17,18,1,2,7,19,3,9,6,4,5,8,10,27,20,22,21,23,26,24,25/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;;;s13;s14;s11;s12;s11s12;s13s14;s4s7s19;s5s15s16;d8;d10;s17s18;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;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;2.2747,4.2019,0;3.6016,3.0841,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.9223,4.9707,0;4.2492,3.8528,0;2.6176,3.2625,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.9129,4.8,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;1.8417,3.9519,0;1.9537,4.5852,0;4.0339,2.8328,0;3.4288,2.6149,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.4893,5.2206,0;3.0924,5.4408,0;4.6837,4.1003,0;4.5691,3.4686,0;2.1251,3.1762,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates CHEMBL109111_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.sdf

Formula	C₁₉H₂₂FN₃O₄
MW	375.4
InChIKey	PWPWDJFIVUZQPA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	1.9937
PSA	83.8
MR	105.945
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.92184
PM7_Total_Energy_ev	-4835.40947
PM7_Electronic_Energy_ev	-38201.11201
PM7_Dipole_Debye	8.16564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	363.99
PM7_COSMO_Volue_cubic_ang	425.43
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.8474167942339585
OPENEYE_Name	6-fluoro-4-oxo-7-piperazin-1-yl-1-tetrahydropyran-4-yl-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CCOCC4
Canonical_SMILES	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CCOCC1
InChI	1/C19H22FN3O4/c20-15-9-13-16(10-17(15)22-5-3-21-4-6-22)23(12-1-7-27-8-2-12)11-14(18(13)24)19(25)26/h9-12,21H,1-8H2,(H,25,26)/f/h25H
InChI_3D	1S/C19H22FN3O4/c20-15-9-13-16(10-17(15)22-5-3-21-4-6-22)23(12-1-7-27-8-2-12)11-14(18(13)24)19(25)26/h9-12,21H,1-8H2,(H,25,26)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,7,19,3,9,6,4,5,8,10,27,20,22,21,23,24,26,25/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:11,12,13,14,15,16,17,18,1,2,7,19,3,9,6,4,5,8,10,27,20,22,21,23,26,24,25/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;;;s13;s14;s11;s12;s11s12;s13s14;s4s7s19;s5s15s16;d8;d10;s17s18;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;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;2.2747,4.2019,0;3.6016,3.0841,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.9223,4.9707,0;4.2492,3.8528,0;2.6176,3.2625,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.9129,4.8,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;1.8417,3.9519,0;1.9537,4.5852,0;4.0339,2.8328,0;3.4288,2.6149,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.4893,5.2206,0;3.0924,5.4408,0;4.6837,4.1003,0;4.5691,3.4686,0;2.1251,3.1762,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	CHEMBL109111_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109111_p0.sdf