CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191285_p0 (2533584)

Formula C₂₀H₂₆FN₅O

MW 371.46

InChIKey RIDIKARLEUHSPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.0579

PSA 46.42

MR 107.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.83706

PM7_Total_Energy_ev -4496.9595

PM7_Electronic_Energy_ev -35996.14437

PM7_Dipole_Debye 4.81492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 390.99

PM7_COSMO_Volue_cubic_ang 447.96

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.368001925391095

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

SMILES c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4C5CCN(CC5)C)F

Canonical_SMILES CN1CCC(CC1)c1nnn2c1CO[C@H]1[C@H]2CN(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

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/t17-,19-/m1/s1

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.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;-3.6554,1.7543,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;-2.6559,1.7232,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;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;-3.6398,2.254,0;-4.1551,1.7698,0;-3.6709,1.2545,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5191285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.sdf

Formula	C₂₀H₂₆FN₅O
MW	371.46
InChIKey	RIDIKARLEUHSPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.0579
PSA	46.42
MR	107.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.83706
PM7_Total_Energy_ev	-4496.9595
PM7_Electronic_Energy_ev	-35996.14437
PM7_Dipole_Debye	4.81492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	390.99
PM7_COSMO_Volue_cubic_ang	447.96
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.368001925391095
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(1-methyl-4-piperidyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(ccc1CN2CC3C(C2)OCc4n3nnc4C5CCN(CC5)C)F
Canonical_SMILES	CN1CCC(CC1)c1nnn2c1CO[C@H]1[C@H]2CN(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
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/t17-,19-/m1/s1
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.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;-3.6554,1.7543,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;-2.6559,1.7232,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;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;-3.6398,2.254,0;-4.1551,1.7698,0;-3.6709,1.2545,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5191285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191285_p0.sdf