CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185431_p7 (2527217)

Formula C₁₉H₂₄FN₄O₂

MW 359.42

InChIKey WVOMRXYICBJJCT-CKWLDZPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.419

PSA 53.61

MR 97.7187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.21345

PM7_Total_Energy_ev -4449.45744

PM7_Electronic_Energy_ev -34562.25095

PM7_Dipole_Debye 12.18418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.649

PM7_LUMO_Energy_ev -4.605

PM7_COSMO_Area_square_ang 370.95

PM7_COSMO_Volue_cubic_ang 427.2

PM7_Electron_Affinity_ev 4.605

PM7_Ionization_Energy_ev 11.649

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -8.127

PM7_Electronigativity_ev 8.127

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 9.376508943781943

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

SMILES c1cc(ccc1C[NH+]2CC3C(C2)OCc4n3nnc4C5CCOCC5)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)C1CCOCC1

InChI 1/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/p+1/fC19H24FN4O2/h23H/q+1

InChI_3D 1S/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/p+1/t16-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,11,14,15,19,12,13,9,5,16,6,17,8,18,7,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;;s10;s11;s7s10s11;s12;s13s17;s5;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s23;/rC:7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;6.8753,.5672,0;8.8417,.9852,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;-1.6765,3.0424,0;-1.7304,1.3082,0;3.2641,-.4148,0;4.0799,.9981,0;-2.6812,3.0736,0;-2.7351,1.3395,0;-1.2062,2.1598,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-3.2156,2.2223,0;9.8199,1.1932,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;1.1144,2.2535,0;1.6712,2.5741,0;-1.2012,3.1978,0;-1.7475,3.5373,0;-1.832,.8187,0;-1.2658,1.1236,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-2.5781,3.5629,0;-3.1448,3.261,0;-3.2094,1.1813,0;-2.6627,.8448,0;-.8131,2.4688,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5185431_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.sdf

Formula	C₁₉H₂₄FN₄O₂
MW	359.42
InChIKey	WVOMRXYICBJJCT-CKWLDZPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.419
PSA	53.61
MR	97.7187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.21345
PM7_Total_Energy_ev	-4449.45744
PM7_Electronic_Energy_ev	-34562.25095
PM7_Dipole_Debye	12.18418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.649
PM7_LUMO_Energy_ev	-4.605
PM7_COSMO_Area_square_ang	370.95
PM7_COSMO_Volue_cubic_ang	427.2
PM7_Electron_Affinity_ev	4.605
PM7_Ionization_Energy_ev	11.649
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-8.127
PM7_Electronigativity_ev	8.127
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	9.376508943781943
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-tetrahydropyran-4-yl-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(ccc1C[NH+]2CC3C(C2)OCc4n3nnc4C5CCOCC5)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)C1CCOCC1
InChI	1/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/p+1/fC19H24FN4O2/h23H/q+1
InChI_3D	1S/C19H23FN4O2/c20-15-3-1-13(2-4-15)9-23-10-16-18(11-23)26-12-17-19(21-22-24(16)17)14-5-7-25-8-6-14/h1-4,14,16,18H,5-12H2/p+1/t16-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,11,14,15,19,12,13,9,5,16,6,17,8,18,7,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;;s10;s11;s7s10s11;s12;s13s17;s5;s7;d20;s8s17s21;s12s13s19;s9s18;s14s15;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s23;/rC:7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;6.8753,.5672,0;8.8417,.9852,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;-1.6765,3.0424,0;-1.7304,1.3082,0;3.2641,-.4148,0;4.0799,.9981,0;-2.6812,3.0736,0;-2.7351,1.3395,0;-1.2062,2.1598,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-3.2156,2.2223,0;9.8199,1.1932,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;1.1144,2.2535,0;1.6712,2.5741,0;-1.2012,3.1978,0;-1.7475,3.5373,0;-1.832,.8187,0;-1.2658,1.1236,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-2.5781,3.5629,0;-3.1448,3.261,0;-3.2094,1.1813,0;-2.6627,.8448,0;-.8131,2.4688,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5185431_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185431_p7.sdf