CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111829_t1 (12920)

Formula C₁₃H₁₃FN₄O₃

MW 292.27

InChIKey MIVZCUZGRCIJLW-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.2373

PSA 98.32

MR 75.8824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.71565

PM7_Total_Energy_ev -3867.17797

PM7_Electronic_Energy_ev -25012.04418

PM7_Dipole_Debye 9.64344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 287.55

PM7_COSMO_Volue_cubic_ang 309.83

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.1249034047919295

OPENEYE_Name 6-fluoro-4-oxo-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridine-3-carbohydroxamic acid

SMILES c1c2c(=O)c(c[nH]c2nc(c1F)N3CCCC3)C(=O)NO

Canonical_SMILES ONC(=O)c1c[nH]c2c(c1=O)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/h15,17H

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;d2;s3s4;s1;s3;d6;s4;;s10;s10;s11;s2s7;d7s8;s8s12s13;s9;d9;d5;s17;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s20;/rC:-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;.8632,-.5049,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;1.732,-.0097,0;.8576,-1.5048,0;-.8822,-1.498,0;2.5952,-.5146,0;-4.3458,-.494,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.8665,2.0198,0;1.7348,.4903,0;3.0296,-.267,0;

Duplicates CHEMBL111829_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.sdf

Formula	C₁₃H₁₃FN₄O₃
MW	292.27
InChIKey	MIVZCUZGRCIJLW-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.2373
PSA	98.32
MR	75.8824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.71565
PM7_Total_Energy_ev	-3867.17797
PM7_Electronic_Energy_ev	-25012.04418
PM7_Dipole_Debye	9.64344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	287.55
PM7_COSMO_Volue_cubic_ang	309.83
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.1249034047919295
OPENEYE_Name	6-fluoro-4-oxo-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridine-3-carbohydroxamic acid
SMILES	c1c2c(=O)c(c[nH]c2nc(c1F)N3CCCC3)C(=O)NO
Canonical_SMILES	ONC(=O)c1c[nH]c2c(c1=O)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/h15,17H
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;d2;s3s4;s1;s3;d6;s4;;s10;s10;s11;s2s7;d7s8;s8s12s13;s9;d9;d5;s17;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s20;/rC:-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;.8632,-.5049,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;1.732,-.0097,0;.8576,-1.5048,0;-.8822,-1.498,0;2.5952,-.5146,0;-4.3458,-.494,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.8665,2.0198,0;1.7348,.4903,0;3.0296,-.267,0;
Duplicates	CHEMBL111829_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111829_t1.sdf