CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111707 (12784)

Formula C₂₀H₁₅F₂N₃O₃

MW 383.36

InChIKey ZEIRRIXAYZFMKO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 3.293

PSA 75.43

MR 101.314

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.52646

PM7_Total_Energy_ev -5032.63171

PM7_Electronic_Energy_ev -37517.8836

PM7_Dipole_Debye 9.78391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 359.73

PM7_COSMO_Volue_cubic_ang 410.29

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.9726519444799795

OPENEYE_Name 1-cyclopropyl-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc2c(nc1)CN(C2)c3c(cc4c(c3F)n(cc(c4=O)C(=O)O)C5CC5)F

Canonical_SMILES Fc1cc2c(=O)c(cn(c2c(c1N1Cc2c(C1)cccn2)F)C1CC1)C(=O)O

InChI 1/C20H15F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h1-2,5-6,8,11H,3-4,7,9H2,(H,27,28)/f/h27H

InChI_3D 1S/C20H15F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h1-2,5-6,8,11H,3-4,7,9H2,(H,27,28)

AuxInfo 1/1/N:1,2,18,19,4,3,16,12,17,6,20,5,14,9,11,10,7,8,13,15,27,28,21,23,22,24,25,26/E:(3,4)(27,28)/F:1,2,18,19,4,3,16,12,17,6,20,5,14,9,11,10,7,8,13,15,27,28,21,23,22,24,26,25/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s5;;s3d8;d7s8;d6;;s5;d12s13;s14;s6;s11;;s18;s18s19;d4s11;s7s12s20;s8s16s17;d13;d15;s15;s9;s10;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;/rC:-3.4673,3.5778,0;-2.4617,3.5866,0;.8707,-.4993,0;-3.9677,2.7053,0;1.7371,0,0;-1.9614,2.7142,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;-2.4624,1.8406,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.9758,2.5075,0;-1.7864,1.094,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;-3.4624,1.8416,0;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;.8707,2.5185,0;-3.7198,4.0094,0;-2.2129,4.0203,0;.8712,-.9993,0;-4.4677,2.7032,0;3.9191,1.2491,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;5.6441,-.2694,0;

Duplicates CHEMBL111707

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.sdf

Formula	C₂₀H₁₅F₂N₃O₃
MW	383.36
InChIKey	ZEIRRIXAYZFMKO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	3.293
PSA	75.43
MR	101.314
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.52646
PM7_Total_Energy_ev	-5032.63171
PM7_Electronic_Energy_ev	-37517.8836
PM7_Dipole_Debye	9.78391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	359.73
PM7_COSMO_Volue_cubic_ang	410.29
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.9726519444799795
OPENEYE_Name	1-cyclopropyl-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc2c(nc1)CN(C2)c3c(cc4c(c3F)n(cc(c4=O)C(=O)O)C5CC5)F
Canonical_SMILES	Fc1cc2c(=O)c(cn(c2c(c1N1Cc2c(C1)cccn2)F)C1CC1)C(=O)O
InChI	1/C20H15F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h1-2,5-6,8,11H,3-4,7,9H2,(H,27,28)/f/h27H
InChI_3D	1S/C20H15F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h1-2,5-6,8,11H,3-4,7,9H2,(H,27,28)
AuxInfo	1/1/N:1,2,18,19,4,3,16,12,17,6,20,5,14,9,11,10,7,8,13,15,27,28,21,23,22,24,25,26/E:(3,4)(27,28)/F:1,2,18,19,4,3,16,12,17,6,20,5,14,9,11,10,7,8,13,15,27,28,21,23,22,24,26,25/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s5;;s3d8;d7s8;d6;;s5;d12s13;s14;s6;s11;;s18;s18s19;d4s11;s7s12s20;s8s16s17;d13;d15;s15;s9;s10;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;/rC:-3.4673,3.5778,0;-2.4617,3.5866,0;.8707,-.4993,0;-3.9677,2.7053,0;1.7371,0,0;-1.9614,2.7142,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;-2.4624,1.8406,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.9758,2.5075,0;-1.7864,1.094,0;3.6046,3.4343,0;2.9644,4.2025,0;2.6176,3.2625,0;-3.4624,1.8416,0;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;.8707,2.5185,0;-3.7198,4.0094,0;-2.2129,4.0203,0;.8712,-.9993,0;-4.4677,2.7032,0;3.9191,1.2491,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;2.1255,3.3511,0;5.6441,-.2694,0;
Duplicates	CHEMBL111707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111707.sdf