CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111829_t0 (12919)

Formula C₁₃H₁₃FN₄O₃

MW 292.27

InChIKey MIVZCUZGRCIJLW-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.6496

PSA 98.58

MR 75.0797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.48162

PM7_Total_Energy_ev -3866.53191

PM7_Electronic_Energy_ev -25053.53115

PM7_Dipole_Debye 3.63633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 286.36

PM7_COSMO_Volue_cubic_ang 307.95

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 3.268099522188768

OPENEYE_Name 6-fluoro-4-hydroxy-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carbohydroxamic acid

SMILES c1c2c(c(cnc2nc(c1F)N3CCCC3)C(=O)NO)O

Canonical_SMILES ONC(=O)c1cnc2c(c1O)cc(c(n2)N1CCCC1)F

InChI 1/C13H13FN4O3/c14-9-5-7-10(19)8(13(20)17-21)6-15-11(7)16-12(9)18-3-1-2-4-18/h5-6,21H,1-4H2,(H,17,20)(H,15,16,19)/f/h17,19H

InChI_3D 1S/C13H13FN4O3/c14-9-5-7-10(19)8(13(20)17-21)6-15-11(7)16-12(9)18-3-1-2-4-18/h5-6,21H,1-4H2,(H,17,20)(H,15,16,19)

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,6,5,7,8,9,21,14,15,17,16,19,18,20/E:(1,2)(3,4)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;s10;s11;d2s7;d7s8;s8s12s13;s9;d9;s5;s17;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8638,-1.5013,0;-1.732,-.0025,0;.8718,-1.4993,0;-1.7291,-2.0025,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-.4304,-1.7506,0;1.305,-1.7488,0;-1.7284,-2.5025,0;

Duplicates CHEMBL111829_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.sdf

Formula	C₁₃H₁₃FN₄O₃
MW	292.27
InChIKey	MIVZCUZGRCIJLW-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.6496
PSA	98.58
MR	75.0797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.48162
PM7_Total_Energy_ev	-3866.53191
PM7_Electronic_Energy_ev	-25053.53115
PM7_Dipole_Debye	3.63633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	286.36
PM7_COSMO_Volue_cubic_ang	307.95
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	3.268099522188768
OPENEYE_Name	6-fluoro-4-hydroxy-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carbohydroxamic acid
SMILES	c1c2c(c(cnc2nc(c1F)N3CCCC3)C(=O)NO)O
Canonical_SMILES	ONC(=O)c1cnc2c(c1O)cc(c(n2)N1CCCC1)F
InChI	1/C13H13FN4O3/c14-9-5-7-10(19)8(13(20)17-21)6-15-11(7)16-12(9)18-3-1-2-4-18/h5-6,21H,1-4H2,(H,17,20)(H,15,16,19)/f/h17,19H
InChI_3D	1S/C13H13FN4O3/c14-9-5-7-10(19)8(13(20)17-21)6-15-11(7)16-12(9)18-3-1-2-4-18/h5-6,21H,1-4H2,(H,17,20)(H,15,16,19)
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,6,5,7,8,9,21,14,15,17,16,19,18,20/E:(1,2)(3,4)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1;s3;d6;s4;;s10;s10;s11;d2s7;d7s8;s8s12s13;s9;d9;s5;s17;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;/rC:2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;5.9421,1.8235,0;5.4473,2.6942,0;5.266,1.0868,0;4.4657,2.4951,0;.8707,1.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8638,-1.5013,0;-1.732,-.0025,0;.8718,-1.4993,0;-1.7291,-2.0025,0;4.3437,-.5122,0;2.6011,-1.0053,0;-.4338,1.2576,0;6.3489,2.1142,0;6.2734,1.449,0;5.2968,3.171,0;5.9056,2.8941,0;5.6683,.7899,0;5.0136,.6551,0;3.9657,2.499,0;4.4177,2.9928,0;-.4304,-1.7506,0;1.305,-1.7488,0;-1.7284,-2.5025,0;
Duplicates	CHEMBL111829_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t0.sdf