CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111668_t1 (12734)

Formula C₁₂H₁₂FN₃O

MW 233.25

InChIKey WSZDSIFFDOBBGD-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7274

PSA 48.99

MR 66.9637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.23037

PM7_Total_Energy_ev -2955.01151

PM7_Electronic_Energy_ev -17998.9449

PM7_Dipole_Debye 7.22486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 244.68

PM7_COSMO_Volue_cubic_ang 261.06

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.5316717838977794

OPENEYE_Name 6-fluoro-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridin-4-one

SMILES c1c[nH]c2c(c1=O)cc(c(n2)N3CCCC3)F

Canonical_SMILES Fc1cc2c(nc1N1CCCC1)[nH]ccc2=O

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/h14H

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;d2;s1s4;s2;s4;d6;;s9;s9;s10;s3s7;d7s8;s8s11s12;d5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;/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;-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;-.8822,-1.498,0;-4.3458,-.494,0;.4316,-.2524,0;-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;

Duplicates CHEMBL111668_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.sdf

Formula	C₁₂H₁₂FN₃O
MW	233.25
InChIKey	WSZDSIFFDOBBGD-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7274
PSA	48.99
MR	66.9637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.23037
PM7_Total_Energy_ev	-2955.01151
PM7_Electronic_Energy_ev	-17998.9449
PM7_Dipole_Debye	7.22486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	244.68
PM7_COSMO_Volue_cubic_ang	261.06
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.5316717838977794
OPENEYE_Name	6-fluoro-7-pyrrolidin-1-yl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1c[nH]c2c(c1=O)cc(c(n2)N3CCCC3)F
Canonical_SMILES	Fc1cc2c(nc1N1CCCC1)[nH]ccc2=O
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/h14H
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;d2;s1s4;s2;s4;d6;;s9;s9;s10;s3s7;d7s8;s8s11s12;d5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;/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;-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;-.8822,-1.498,0;-4.3458,-.494,0;.4316,-.2524,0;-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;
Duplicates	CHEMBL111668_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111668_t1.sdf