CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191799_m2_p0 (2534136)

Formula C₁₃H₁₃FN₄O

MW 260.27

InChIKey OFYCUOVFQBKSKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.4561

PSA 51.97

MR 69.6387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.98749

PM7_Total_Energy_ev -3275.26979

PM7_Electronic_Energy_ev -21451.58348

PM7_Dipole_Debye 5.94348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 264.68

PM7_COSMO_Volue_cubic_ang 289.39

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.818037867121329

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

SMILES c1ccc(c(c1)c2c3n(nn2)C4CNCC4OC3)F

Canonical_SMILES Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CNC1

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

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/t10-,12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,10,11,9,5,6,12,8,13,7,19,17,14,15,16,18/rA:32cCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHH/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;/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;4.6184,-.2547,0;

Duplicates CHEMBL5191799_m2_p0;CHEMBL5222159_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.sdf

Formula	C₁₃H₁₃FN₄O
MW	260.27
InChIKey	OFYCUOVFQBKSKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.4561
PSA	51.97
MR	69.6387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.98749
PM7_Total_Energy_ev	-3275.26979
PM7_Electronic_Energy_ev	-21451.58348
PM7_Dipole_Debye	5.94348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	264.68
PM7_COSMO_Volue_cubic_ang	289.39
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.818037867121329
OPENEYE_Name	(2~{R},6~{R})-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(c(c1)c2c3n(nn2)C4CNCC4OC3)F
Canonical_SMILES	Fc1ccccc1c1nnn2c1CO[C@H]1[C@H]2CNC1
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
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/t10-,12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,10,11,9,5,6,12,8,13,7,19,17,14,15,16,18/rA:32cCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHH/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;/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;4.6184,-.2547,0;
Duplicates	CHEMBL5191799_m2_p0;CHEMBL5222159_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191799_m2_p0.sdf