CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196066_p0_t1 (2538827)

Formula C₁₇H₁₃FN₃O₃

MW 326.31

InChIKey KOVFCLWNLTZFRD-LXNIRHSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.334

PSA 83.77

MR 93.3564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.50413

PM7_Total_Energy_ev -4163.82476

PM7_Electronic_Energy_ev -28358.15416

PM7_Dipole_Debye 10.42181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -6.517

PM7_COSMO_Area_square_ang 327

PM7_COSMO_Volue_cubic_ang 357.18

PM7_Electron_Affinity_ev 6.517

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 4.908

PM7_Global_Hardness_ev 2.454

PM7_Global_Softness_ev 0.40749796251018744

PM7_Chemical_Potential_ev -8.971

PM7_Electronigativity_ev 8.971

PM7_Back_Donation_Energy_ev -0.6135

PM7_Electrophilicity_ev 16.39748186634067

OPENEYE_Name (~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-(3-fluorophenyl)ammonium

SMILES c1cc(cc(c1)F)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4

Canonical_SMILES Fc1cccc(c1)/[NH]=C1/NC(=O)C(=N1)Cc1ccc2c(c1)OCO2

InChI 1/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-5,7-8H,6,9H2,(H,19,21,22)/p+1/fC17H13FN3O3/h19,21H/q+1

InChI_3D 1S/C17H13FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-5,7-8,19H,6,9H2,(H,21,22)/b19-17+

AuxInfo 1/1/N:1,5,3,2,4,17,6,7,16,8,12,9,13,10,11,14,15,24,20,18,19,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;s6d10;d5s7;;s13;;;s8s13;d13s15;s14s15;s9w15;d14;s10s16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s20;/rC:4.704,.229,0;-.7711,-2.5364,0;3.9588,.8959,0;-1.3597,-3.3519,0;4.4951,-.7542,0;-2.1729,-1.5119,0;2.798,-.3937,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;3.541,-1.0706,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;3.3332,-2.0488,0;5.1792,.3843,0;-.2739,-2.5886,0;4.0627,1.385,0;-1.1576,-3.8092,0;4.8677,-1.0877,0;-2.3748,-1.0545,0;2.322,-.5469,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5196066_p0_t1;CHEMBL5196066_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.sdf

Formula	C₁₇H₁₃FN₃O₃
MW	326.31
InChIKey	KOVFCLWNLTZFRD-LXNIRHSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.334
PSA	83.77
MR	93.3564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.50413
PM7_Total_Energy_ev	-4163.82476
PM7_Electronic_Energy_ev	-28358.15416
PM7_Dipole_Debye	10.42181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-6.517
PM7_COSMO_Area_square_ang	327
PM7_COSMO_Volue_cubic_ang	357.18
PM7_Electron_Affinity_ev	6.517
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	4.908
PM7_Global_Hardness_ev	2.454
PM7_Global_Softness_ev	0.40749796251018744
PM7_Chemical_Potential_ev	-8.971
PM7_Electronigativity_ev	8.971
PM7_Back_Donation_Energy_ev	-0.6135
PM7_Electrophilicity_ev	16.39748186634067
OPENEYE_Name	(~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-(3-fluorophenyl)ammonium
SMILES	c1cc(cc(c1)F)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4
Canonical_SMILES	Fc1cccc(c1)/[NH]=C1/NC(=O)C(=N1)Cc1ccc2c(c1)OCO2
InChI	1/C17H12FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-5,7-8H,6,9H2,(H,19,21,22)/p+1/fC17H13FN3O3/h19,21H/q+1
InChI_3D	1S/C17H13FN3O3/c18-11-2-1-3-12(8-11)19-17-20-13(16(22)21-17)6-10-4-5-14-15(7-10)24-9-23-14/h1-5,7-8,19H,6,9H2,(H,21,22)/b19-17+
AuxInfo	1/1/N:1,5,3,2,4,17,6,7,16,8,12,9,13,10,11,14,15,24,20,18,19,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3d7;s4;s6d10;d5s7;;s13;;;s8s13;d13s15;s14s15;s9w15;d14;s10s16;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s20;/rC:4.704,.229,0;-.7711,-2.5364,0;3.9588,.8959,0;-1.3597,-3.3519,0;4.4951,-.7542,0;-2.1729,-1.5119,0;2.798,-.3937,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;3.541,-1.0706,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;3.3332,-2.0488,0;5.1792,.3843,0;-.2739,-2.5886,0;4.0627,1.385,0;-1.1576,-3.8092,0;4.8677,-1.0877,0;-2.3748,-1.0545,0;2.322,-.5469,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5196066_p0_t1;CHEMBL5196066_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196066_p0_t1.sdf