CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111668_t0 (12733)

Formula C₁₂H₁₂FN₃O

MW 233.25

InChIKey WSZDSIFFDOBBGD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.1397

PSA 49.25

MR 66.161

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.11343

PM7_Total_Energy_ev -2954.44559

PM7_Electronic_Energy_ev -18013.08115

PM7_Dipole_Debye 2.27557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 243.63

PM7_COSMO_Volue_cubic_ang 260.09

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.929165320992517

OPENEYE_Name 6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-ol

SMILES c1cnc2c(c1O)cc(c(n2)N3CCCC3)F

Canonical_SMILES Fc1cc2c(O)ccnc2nc1N1CCCC1

InChI 1/C12H12FN3O/c13-9-7-8-10(17)3-4-14-11(8)15-12(9)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)/f/h17H

InChI_3D 1S/C12H12FN3O/c13-9-7-8-10(17)3-4-14-11(8)15-12(9)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)

AuxInfo 1/1/N:9,10,1,3,11,12,2,4,6,5,7,8,17,13,14,15,16/E:(1,2)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNOFHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;s3d7;s7d8;s8s11s12;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s16;/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;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;.8718,-1.4993,0;4.3437,-.5122,0;-.4326,-.2506,0;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;1.305,-1.7488,0;

Duplicates CHEMBL111668_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.sdf

Formula	C₁₂H₁₂FN₃O
MW	233.25
InChIKey	WSZDSIFFDOBBGD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.1397
PSA	49.25
MR	66.161
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.11343
PM7_Total_Energy_ev	-2954.44559
PM7_Electronic_Energy_ev	-18013.08115
PM7_Dipole_Debye	2.27557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	243.63
PM7_COSMO_Volue_cubic_ang	260.09
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.929165320992517
OPENEYE_Name	6-fluoro-7-pyrrolidin-1-yl-1,8-naphthyridin-4-ol
SMILES	c1cnc2c(c1O)cc(c(n2)N3CCCC3)F
Canonical_SMILES	Fc1cc2c(O)ccnc2nc1N1CCCC1
InChI	1/C12H12FN3O/c13-9-7-8-10(17)3-4-14-11(8)15-12(9)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)/f/h17H
InChI_3D	1S/C12H12FN3O/c13-9-7-8-10(17)3-4-14-11(8)15-12(9)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,14,15,17)
AuxInfo	1/1/N:9,10,1,3,11,12,2,4,6,5,7,8,17,13,14,15,16/E:(1,2)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNOFHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;s6;;s9;s9;s10;s3d7;s7d8;s8s11s12;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s16;/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;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;.8718,-1.4993,0;4.3437,-.5122,0;-.4326,-.2506,0;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;1.305,-1.7488,0;
Duplicates	CHEMBL111668_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t0.sdf