CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190375 (2532586)

Formula C₁₈H₁₂FN₃O₃

MW 337.31

InChIKey IUIYIECBKALJKM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.1441

PSA 77.13

MR 91.2092

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.71146

PM7_Total_Energy_ev -4281.95079

PM7_Electronic_Energy_ev -29187.68856

PM7_Dipole_Debye 4.69643

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 332.2

PM7_COSMO_Volue_cubic_ang 362.21

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.3002981794777493

OPENEYE_Name ~{N}-(5-fluoro-9-oxo-xanthen-3-yl)-1-methyl-imidazole-2-carboxamide

SMILES c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)c4nccn4C

Canonical_SMILES O=C(c1nccn1C)Nc1ccc2c(c1)oc1c(c2=O)cccc1F

InChI 1/C18H12FN3O3/c1-22-8-7-20-17(22)18(24)21-10-5-6-11-14(9-10)25-16-12(15(11)23)3-2-4-13(16)19/h2-9H,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C18H12FN3O3/c1-22-8-7-20-17(22)18(24)21-10-5-6-11-14(9-10)25-16-12(15(11)23)3-2-4-13(16)19/h2-9H,1H3,(H,21,24)

AuxInfo 1/1/N:18,1,2,5,4,3,7,8,6,11,10,9,14,12,16,13,15,17,25,19,21,20,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:d1;;d3;s1;;;d7;s2;s3;s4d6;s6d10;d9;d5s13;;s9s10;s15;;s7d15;s8s15s18;s11s17;d16;d17;s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s21;/rC:7.6633,5.7475,0;7.4597,4.7627,0;5.1358,2.181,0;4.1745,1.8708,0;6.9161,6.4206,0;3.6374,3.53,0;;-.3065,.9519,0;6.5015,4.4579,0;5.34,3.1654,0;3.4252,2.5453,0;4.5908,3.8399,0;5.7534,5.13,0;5.9655,6.1089,0;1.3131,.9519,0;6.2987,3.4757,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;7.0434,2.8084,0;3.0068,.5895,0;4.8026,4.8201,0;5.2228,6.7785,0;8.1384,5.9032,0;7.8312,4.428,0;5.5079,1.847,0;4.07,1.3818,0;7.0195,6.9098,0;3.2663,3.8651,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1026,2.5726,0;

Duplicates CHEMBL5190375

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.sdf

Formula	C₁₈H₁₂FN₃O₃
MW	337.31
InChIKey	IUIYIECBKALJKM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.1441
PSA	77.13
MR	91.2092
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.71146
PM7_Total_Energy_ev	-4281.95079
PM7_Electronic_Energy_ev	-29187.68856
PM7_Dipole_Debye	4.69643
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	332.2
PM7_COSMO_Volue_cubic_ang	362.21
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.3002981794777493
OPENEYE_Name	~{N}-(5-fluoro-9-oxo-xanthen-3-yl)-1-methyl-imidazole-2-carboxamide
SMILES	c1cc2c(c(c1)F)oc3cc(ccc3c2=O)NC(=O)c4nccn4C
Canonical_SMILES	O=C(c1nccn1C)Nc1ccc2c(c1)oc1c(c2=O)cccc1F
InChI	1/C18H12FN3O3/c1-22-8-7-20-17(22)18(24)21-10-5-6-11-14(9-10)25-16-12(15(11)23)3-2-4-13(16)19/h2-9H,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C18H12FN3O3/c1-22-8-7-20-17(22)18(24)21-10-5-6-11-14(9-10)25-16-12(15(11)23)3-2-4-13(16)19/h2-9H,1H3,(H,21,24)
AuxInfo	1/1/N:18,1,2,5,4,3,7,8,6,11,10,9,14,12,16,13,15,17,25,19,21,20,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:d1;;d3;s1;;;d7;s2;s3;s4d6;s6d10;d9;d5s13;;s9s10;s15;;s7d15;s8s15s18;s11s17;d16;d17;s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s21;/rC:7.6633,5.7475,0;7.4597,4.7627,0;5.1358,2.181,0;4.1745,1.8708,0;6.9161,6.4206,0;3.6374,3.53,0;;-.3065,.9519,0;6.5015,4.4579,0;5.34,3.1654,0;3.4252,2.5453,0;4.5908,3.8399,0;5.7534,5.13,0;5.9655,6.1089,0;1.3131,.9519,0;6.2987,3.4757,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;7.0434,2.8084,0;3.0068,.5895,0;4.8026,4.8201,0;5.2228,6.7785,0;8.1384,5.9032,0;7.8312,4.428,0;5.5079,1.847,0;4.07,1.3818,0;7.0195,6.9098,0;3.2663,3.8651,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1026,2.5726,0;
Duplicates	CHEMBL5190375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190375.sdf