CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191285_p7 (2533585)

Formula C₂₀H₂₈FN₅O

MW 373.47

InChIKey RIDIKARLEUHSPK-QUMGYVBXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.4863

PSA 48.82

MR 109.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 352.14101

PM7_Total_Energy_ev -4509.404

PM7_Electronic_Energy_ev -36791.18974

PM7_Dipole_Debye 19.1355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.745

PM7_LUMO_Energy_ev -6.268

PM7_COSMO_Area_square_ang 394.65

PM7_COSMO_Volue_cubic_ang 457.44

PM7_Electron_Affinity_ev 6.268

PM7_Ionization_Energy_ev 14.745

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -10.5065

PM7_Electronigativity_ev 10.5065

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 13.021887725610476

OPENEYE_Name (2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(1-methylpiperidin-1-ium-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)OCc4n3nnc4C5CC[NH+](CC5)C)F

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](C1)Cc1ccc(cc1)F

InChI 1/C20H26FN5O/c1-24-8-6-15(7-9-24)20-18-13-27-19-12-25(11-17(19)26(18)23-22-20)10-14-2-4-16(21)5-3-14/h2-5,15,17,19H,6-13H2,1H3/p+2/fC20H28FN5O/h24-25H/q+2

InChI_3D 1S/C20H26FN5O/c1-24-8-6-15(7-9-24)20-18-13-27-19-12-25(11-17(19)26(18)23-22-20)10-14-2-4-16(21)5-3-14/h2-5,15,17,19H,6-13H2,1H3/p+2/t17-,19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,10,11,12,13,20,14,15,9,5,16,6,17,8,18,7,27,21,22,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;s10;s11;;;s7s10s11;s14;s15s17;;s5;s7;d21;s8s17s22;s12s13s19;s14s15s20;s9s18;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;/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;-1.1167,2.5432,0;-1.1707,.8091,0;-2.1214,2.5745,0;-2.1754,.8403,0;3.2641,-.4148,0;4.0799,.9981,0;-.6464,1.6607,0;2.5895,.3345,0;3.0937,1.2078,0;-4.0286,.6378,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;-2.6559,1.7232,0;4.1854,-.0047,0;2.5923,2.0818,0;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;-.6415,2.6986,0;-1.1877,3.0381,0;-1.2723,.3195,0;-.706,.6244,0;-2.0184,3.0637,0;-2.585,2.7618,0;-2.6497,.6821,0;-2.1029,.3456,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-.2533,1.9696,0;2.3416,.7687,0;3.3882,1.6119,0;-4.3387,1.03,0;-3.7185,.2456,0;-4.4208,.3277,0;6.0011,-.1299,0;5.7932,.8483,0;-3.0281,2.057,0;4.3399,-.4802,0;

Duplicates CHEMBL5191285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.sdf

Formula	C₂₀H₂₈FN₅O
MW	373.47
InChIKey	RIDIKARLEUHSPK-QUMGYVBXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.4863
PSA	48.82
MR	109.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	352.14101
PM7_Total_Energy_ev	-4509.404
PM7_Electronic_Energy_ev	-36791.18974
PM7_Dipole_Debye	19.1355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.745
PM7_LUMO_Energy_ev	-6.268
PM7_COSMO_Area_square_ang	394.65
PM7_COSMO_Volue_cubic_ang	457.44
PM7_Electron_Affinity_ev	6.268
PM7_Ionization_Energy_ev	14.745
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-10.5065
PM7_Electronigativity_ev	10.5065
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	13.021887725610476
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(1-methylpiperidin-1-ium-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)OCc4n3nnc4C5CC[NH+](CC5)C)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1nnn2c1CO[C@H]1[C@H]2C[N@@H+](C1)Cc1ccc(cc1)F
InChI	1/C20H26FN5O/c1-24-8-6-15(7-9-24)20-18-13-27-19-12-25(11-17(19)26(18)23-22-20)10-14-2-4-16(21)5-3-14/h2-5,15,17,19H,6-13H2,1H3/p+2/fC20H28FN5O/h24-25H/q+2
InChI_3D	1S/C20H26FN5O/c1-24-8-6-15(7-9-24)20-18-13-27-19-12-25(11-17(19)26(18)23-22-20)10-14-2-4-16(21)5-3-14/h2-5,15,17,19H,6-13H2,1H3/p+2/t17-,19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,10,11,12,13,20,14,15,9,5,16,6,17,8,18,7,27,21,22,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNN+N+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;s10;s11;;;s7s10s11;s14;s15s17;;s5;s7;d21;s8s17s22;s12s13s19;s14s15s20;s9s18;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;/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;-1.1167,2.5432,0;-1.1707,.8091,0;-2.1214,2.5745,0;-2.1754,.8403,0;3.2641,-.4148,0;4.0799,.9981,0;-.6464,1.6607,0;2.5895,.3345,0;3.0937,1.2078,0;-4.0286,.6378,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;-2.6559,1.7232,0;4.1854,-.0047,0;2.5923,2.0818,0;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;-.6415,2.6986,0;-1.1877,3.0381,0;-1.2723,.3195,0;-.706,.6244,0;-2.0184,3.0637,0;-2.585,2.7618,0;-2.6497,.6821,0;-2.1029,.3456,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;-.2533,1.9696,0;2.3416,.7687,0;3.3882,1.6119,0;-4.3387,1.03,0;-3.7185,.2456,0;-4.4208,.3277,0;6.0011,-.1299,0;5.7932,.8483,0;-3.0281,2.057,0;4.3399,-.4802,0;
Duplicates	CHEMBL5191285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p7.sdf