CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195143_p0 (2537824)

Formula C₁₉H₁₇F₂N₅O

MW 369.38

InChIKey KBQGPFZOQCYGRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.5119

PSA 56.07

MR 96.78

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.55325

PM7_Total_Energy_ev -4717.68452

PM7_Electronic_Energy_ev -34041.99544

PM7_Dipole_Debye 2.36734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 365.3

PM7_COSMO_Volue_cubic_ang 412.25

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 3.181737049941928

OPENEYE_Name (2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(5-fluoro-2-pyridyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4c5ccc(cn5)F)F

Canonical_SMILES Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccc(cn1)F

InChI 1/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2

InChI_3D 1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/t16-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,19,15,16,14,8,9,10,11,17,13,18,12,26,27,20,21,22,24,23,25/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s11;d12;s13;;;s15;s16s17;s8;s7d11;s12;d21;s13s17s22;s15s16s19;s14s18;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;-1.1856,3.3099,0;-.4392,2.6443,0;-2.3442,2.0183,0;5.9175,-1.0047,0;7.6585,-2.0099,0;-2.137,3.0019,0;-.6464,1.6607,0;.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;5.0514,-.5047,0;-1.6,1.3427,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;-2.8804,3.6707,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;-1.0825,3.7992,0;.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;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5195143_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.sdf

Formula	C₁₉H₁₇F₂N₅O
MW	369.38
InChIKey	KBQGPFZOQCYGRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.5119
PSA	56.07
MR	96.78
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.55325
PM7_Total_Energy_ev	-4717.68452
PM7_Electronic_Energy_ev	-34041.99544
PM7_Dipole_Debye	2.36734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	365.3
PM7_COSMO_Volue_cubic_ang	412.25
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	3.181737049941928
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(5-fluoro-2-pyridyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4c5ccc(cn5)F)F
Canonical_SMILES	Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccc(cn1)F
InChI	1/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2
InChI_3D	1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/t16-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,19,15,16,14,8,9,10,11,17,13,18,12,26,27,20,21,22,24,23,25/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s11;d12;s13;;;s15;s16s17;s8;s7d11;s12;d21;s13s17s22;s15s16s19;s14s18;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;-1.1856,3.3099,0;-.4392,2.6443,0;-2.3442,2.0183,0;5.9175,-1.0047,0;7.6585,-2.0099,0;-2.137,3.0019,0;-.6464,1.6607,0;.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;5.0514,-.5047,0;-1.6,1.3427,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;-2.8804,3.6707,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;-1.0825,3.7992,0;.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;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5195143_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p0.sdf