CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102572 (2718)

Formula C₁₅H₁₆FN₃O₃

MW 305.31

InChIKey DVGQZGSRNOYAGE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

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 -0.67

logP 1.9189

PSA 75.43

MR 83.6313

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.76558

PM7_Total_Energy_ev -3968.53422

PM7_Electronic_Energy_ev -27618.96916

PM7_Dipole_Debye 12.15965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 303.05

PM7_COSMO_Volue_cubic_ang 340.86

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.126133400453058

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

SMILES c1c2c(nc(c1F)N3CCCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)F

InChI 1/C15H16FN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C15H16FN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,20,21/E:(3,4)(5,6)(21,22)/F:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,21,20/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;;s14;d4s5;s4s6s15;s5s12s13;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s21;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;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;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;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 CHEMBL102572

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.sdf

Formula	C₁₅H₁₆FN₃O₃
MW	305.31
InChIKey	DVGQZGSRNOYAGE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
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	-0.67
logP	1.9189
PSA	75.43
MR	83.6313
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.76558
PM7_Total_Energy_ev	-3968.53422
PM7_Electronic_Energy_ev	-27618.96916
PM7_Dipole_Debye	12.15965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	303.05
PM7_COSMO_Volue_cubic_ang	340.86
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.126133400453058
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)F
InChI	1/C15H16FN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C15H16FN3O3/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-5-3-4-6-19/h7-8H,2-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,20,21/E:(3,4)(5,6)(21,22)/F:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,21,20/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;;s14;d4s5;s4s6s15;s5s12s13;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s21;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;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;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;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	CHEMBL102572
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102572.sdf