CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191799_m2_p7 (2534137)

Formula C₁₃H₁₄FN₄O

MW 261.28

InChIKey OFYCUOVFQBKSKQ-WEJXNZQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.6703

PSA 56.55

MR 70.6014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.76786

PM7_Total_Energy_ev -3281.7503

PM7_Electronic_Energy_ev -21783.16533

PM7_Dipole_Debye 20.91719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -4.691

PM7_COSMO_Area_square_ang 267.81

PM7_COSMO_Volue_cubic_ang 293.83

PM7_Electron_Affinity_ev 4.691

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -8.3335

PM7_Electronigativity_ev 8.3335

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 9.532906280027454

OPENEYE_Name (2~{R},6~{R})-10-(2-fluorophenyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1ccc(c(c1)c2c3n(nn2)C4C[NH2+]CC4OC3)F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[NH2+]C1

InChI 1/C13H13FN4O/c14-9-4-2-1-3-8(9)13-11-7-19-12-6-15-5-10(12)18(11)17-16-13/h1-4,10,12,15H,5-7H2/p+1/fC13H14FN4O/h15H/q+1

InChI_3D 1S/C13H13FN4O/c14-9-4-2-1-3-8(9)13-11-7-19-12-6-15-5-10(12)18(11)17-16-13/h1-4,10,12,15H,5-7H2/p+1/t10-,12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,11,9,5,6,12,8,13,7,19,17,14,15,16,18/F:m/rA:33cCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s10;s11s12;s7;d14;s8s12s15;s10s11;s9s13;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;-1.0825,3.7992,0;-2.5087,3.3363,0;.0358,2.8004,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;4.6745,.0993,0;4.3399,-.4802,0;

Duplicates CHEMBL5191799_m2_p7;CHEMBL5222159_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.sdf

Formula	C₁₃H₁₄FN₄O
MW	261.28
InChIKey	OFYCUOVFQBKSKQ-WEJXNZQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.6703
PSA	56.55
MR	70.6014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.76786
PM7_Total_Energy_ev	-3281.7503
PM7_Electronic_Energy_ev	-21783.16533
PM7_Dipole_Debye	20.91719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-4.691
PM7_COSMO_Area_square_ang	267.81
PM7_COSMO_Volue_cubic_ang	293.83
PM7_Electron_Affinity_ev	4.691
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-8.3335
PM7_Electronigativity_ev	8.3335
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	9.532906280027454
OPENEYE_Name	(2~{R},6~{R})-10-(2-fluorophenyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(c(c1)c2c3n(nn2)C4C[NH2+]CC4OC3)F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2C[NH2+]C1
InChI	1/C13H13FN4O/c14-9-4-2-1-3-8(9)13-11-7-19-12-6-15-5-10(12)18(11)17-16-13/h1-4,10,12,15H,5-7H2/p+1/fC13H14FN4O/h15H/q+1
InChI_3D	1S/C13H13FN4O/c14-9-4-2-1-3-8(9)13-11-7-19-12-6-15-5-10(12)18(11)17-16-13/h1-4,10,12,15H,5-7H2/p+1/t10-,12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,11,9,5,6,12,8,13,7,19,17,14,15,16,18/F:m/rA:33cCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s10;s11s12;s7;d14;s8s12s15;s10s11;s9s13;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;/rC:-1.1856,3.3099,0;-2.137,3.0019,0;-.4392,2.6443,0;-2.3442,2.0183,0;-.6464,1.6607,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-1.8061,.3642,0;-1.0825,3.7992,0;-2.5087,3.3363,0;.0358,2.8004,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;4.6745,.0993,0;4.3399,-.4802,0;
Duplicates	CHEMBL5191799_m2_p7;CHEMBL5222159_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p7.sdf