CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101673_p0 (1790)

Formula C₂₁H₁₉F₂N₃O₃

MW 399.4

InChIKey YSBYRJYUZXQXTR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 3.0789

PSA 74.57

MR 112.745

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.09495

PM7_Total_Energy_ev -5210.72131

PM7_Electronic_Energy_ev -40807.88105

PM7_Dipole_Debye 9.42343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 382.3

PM7_COSMO_Volue_cubic_ang 446.25

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.035690178333777

OPENEYE_Name 6-fluoro-1-(2-fluoro-4-methyl-phenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

SMILES c1cc(c(cc1C)F)n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4

Canonical_SMILES Cc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F

InChI 1/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)

AuxInfo 1/1/N:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,26,27/E:(4,5)(6,7)(28,29)/F:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,27,26/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s5;s3d10;s4d8;;s6;d13s14;s15;;;s17;s18;s7;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:1.7499,4.7651,0;1.7471,3.7651,0;.8707,-.4993,0;3.485,4.7651,0;.8707,1.5185,0;1.7371,0,0;2.6145,5.2676,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.613,6.2676,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.3571,3.26,0;1.3169,5.0151,0;1.3137,3.5157,0;.8712,-.9993,0;3.9173,5.0164,0;.8707,2.0185,0;3.9191,1.2491,0;-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;2.113,6.2669,0;3.113,6.2684,0;2.6123,6.7676,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates CHEMBL101673_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.sdf

Formula	C₂₁H₁₉F₂N₃O₃
MW	399.4
InChIKey	YSBYRJYUZXQXTR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	3.0789
PSA	74.57
MR	112.745
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.09495
PM7_Total_Energy_ev	-5210.72131
PM7_Electronic_Energy_ev	-40807.88105
PM7_Dipole_Debye	9.42343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	382.3
PM7_COSMO_Volue_cubic_ang	446.25
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.035690178333777
OPENEYE_Name	6-fluoro-1-(2-fluoro-4-methyl-phenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
SMILES	c1cc(c(cc1C)F)n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4
Canonical_SMILES	Cc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
InChI	1/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)
AuxInfo	1/1/N:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,26,27/E:(4,5)(6,7)(28,29)/F:21,1,2,17,18,19,20,4,3,5,13,7,6,15,12,11,8,9,10,14,16,29,28,22,24,23,25,27,26/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s5;s3d10;s4d8;;s6;d13s14;s15;;;s17;s18;s7;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s27;/rC:1.7499,4.7651,0;1.7471,3.7651,0;.8707,-.4993,0;3.485,4.7651,0;.8707,1.5185,0;1.7371,0,0;2.6145,5.2676,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.613,6.2676,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;4.3571,3.26,0;1.3169,5.0151,0;1.3137,3.5157,0;.8712,-.9993,0;3.9173,5.0164,0;.8707,2.0185,0;3.9191,1.2491,0;-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;2.113,6.2669,0;3.113,6.2684,0;2.6123,6.7676,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	CHEMBL101673_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101673_p0.sdf