CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102296 (2444)

Formula C₁₇H₁₄FN₃O₃

MW 327.32

InChIKey SLSMTNVZVVNQMY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

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 -0.63

logP 2.7223

PSA 75.43

MR 91.8233

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.68069

PM7_Total_Energy_ev -4185.16926

PM7_Electronic_Energy_ev -29448.21607

PM7_Dipole_Debye 8.07202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 322.58

PM7_COSMO_Volue_cubic_ang 361.11

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 3.6440717418064317

OPENEYE_Name 7-(azepin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3C=CC=CC=C3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1C=CC=CC=C1)c(c2)F

InChI 1/C17H14FN3O3/c1-2-20-10-12(17(23)24)14(22)11-9-13(18)16(19-15(11)20)21-7-5-3-4-6-8-21/h3-10H,2H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H14FN3O3/c1-2-20-10-12(17(23)24)14(22)11-9-13(18)16(19-15(11)20)21-7-5-3-4-6-8-21/h3-10H,2H2,1H3,(H,23,24)

AuxInfo 1/1/N:16,17,6,7,8,9,10,11,1,12,2,14,3,13,4,5,15,24,18,20,19,21,22,23/E:(3,4)(5,6)(7,8)(23,24)/F:16,17,6,7,8,9,10,11,1,12,2,14,3,13,4,5,15,24,18,20,19,21,23,22/E:(3,4)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;s7;d8;d9;;s2;d12s13;s14;;s16;d4s5;s5s10s11;s4s12s17;d13;d15;s15;s3;s1;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s23;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;-2.5292,3.031,0;-3.0256,2.1562,0;-1.5349,3.1858,0;-2.6578,1.2226,0;-.7941,2.5036,0;-1.6969,.9353,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;-2.8134,3.4424,0;-3.5243,2.1914,0;-1.3895,3.6643,0;-2.9961,.8544,0;-.3291,2.6875,0;-1.6191,.4413,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;

Duplicates CHEMBL102296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.sdf

Formula	C₁₇H₁₄FN₃O₃
MW	327.32
InChIKey	SLSMTNVZVVNQMY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
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	-0.63
logP	2.7223
PSA	75.43
MR	91.8233
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.68069
PM7_Total_Energy_ev	-4185.16926
PM7_Electronic_Energy_ev	-29448.21607
PM7_Dipole_Debye	8.07202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	322.58
PM7_COSMO_Volue_cubic_ang	361.11
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	3.6440717418064317
OPENEYE_Name	7-(azepin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3C=CC=CC=C3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1C=CC=CC=C1)c(c2)F
InChI	1/C17H14FN3O3/c1-2-20-10-12(17(23)24)14(22)11-9-13(18)16(19-15(11)20)21-7-5-3-4-6-8-21/h3-10H,2H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H14FN3O3/c1-2-20-10-12(17(23)24)14(22)11-9-13(18)16(19-15(11)20)21-7-5-3-4-6-8-21/h3-10H,2H2,1H3,(H,23,24)
AuxInfo	1/1/N:16,17,6,7,8,9,10,11,1,12,2,14,3,13,4,5,15,24,18,20,19,21,22,23/E:(3,4)(5,6)(7,8)(23,24)/F:16,17,6,7,8,9,10,11,1,12,2,14,3,13,4,5,15,24,18,20,19,21,23,22/E:(3,4)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;s7;d8;d9;;s2;d12s13;s14;;s16;d4s5;s5s10s11;s4s12s17;d13;d15;s15;s3;s1;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s23;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;-2.5292,3.031,0;-3.0256,2.1562,0;-1.5349,3.1858,0;-2.6578,1.2226,0;-.7941,2.5036,0;-1.6969,.9353,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-.8675,1.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;-2.8134,3.4424,0;-3.5243,2.1914,0;-1.3895,3.6643,0;-2.9961,.8544,0;-.3291,2.6875,0;-1.6191,.4413,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2694,0;
Duplicates	CHEMBL102296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102296.sdf