CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190562 (2532798)

Formula C₂₂H₂₃FN₂O₂

MW 366.44

InChIKey XVQLDCIRSCHSLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.3564

PSA 40.62

MR 108.872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.86544

PM7_Total_Energy_ev -4441.52365

PM7_Electronic_Energy_ev -36078.65281

PM7_Dipole_Debye 6.96296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 369.64

PM7_COSMO_Volue_cubic_ang 447.28

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.6035296580801663

OPENEYE_Name 8-benzoyl-2-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cccc(c4)F)CC2

Canonical_SMILES Fc1cccc(c1)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1

InChI 1/C22H23FN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2

InChI_3D 1S/C22H23FN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,16,17,15,19,20,18,9,22,11,10,12,14,13,21,27,24,23,26,25/E:(2,3)(6,7)(9,10)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s10;;;;s15;s16;s17;s13s15s16s17;s11;s13s18s22;s14s19s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9255,-1.8393,0;-1.3809,2.387,0;-2.8822,1.5175,0;6.111,-1.2591,0;6.8269,-2.8397,0;5.1002,-2.6694,0;-1.8771,1.5129,0;5.1989,-1.6691,0;5.9137,-3.2598,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;5.8156,-4.255,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.3807,-1.6324,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.1601,-.7615,0;7.2341,-3.1298,0;4.6442,-2.8744,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL5190562

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.sdf

Formula	C₂₂H₂₃FN₂O₂
MW	366.44
InChIKey	XVQLDCIRSCHSLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.3564
PSA	40.62
MR	108.872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.86544
PM7_Total_Energy_ev	-4441.52365
PM7_Electronic_Energy_ev	-36078.65281
PM7_Dipole_Debye	6.96296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	369.64
PM7_COSMO_Volue_cubic_ang	447.28
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.6035296580801663
OPENEYE_Name	8-benzoyl-2-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cccc(c4)F)CC2
Canonical_SMILES	Fc1cccc(c1)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1
InChI	1/C22H23FN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2
InChI_3D	1S/C22H23FN2O2/c23-19-8-4-5-17(15-19)16-25-14-11-22(21(25)27)9-12-24(13-10-22)20(26)18-6-2-1-3-7-18/h1-8,15H,9-14,16H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,16,17,15,19,20,18,9,22,11,10,12,14,13,21,27,24,23,26,25/E:(2,3)(6,7)(9,10)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s10;;;;s15;s16;s17;s13s15s16s17;s11;s13s18s22;s14s19s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-2.8847,3.2526,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9255,-1.8393,0;-1.3809,2.387,0;-2.8822,1.5175,0;6.111,-1.2591,0;6.8269,-2.8397,0;5.1002,-2.6694,0;-1.8771,1.5129,0;5.1989,-1.6691,0;5.9137,-3.2598,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;5.8156,-4.255,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.3807,-1.6324,0;-.8809,2.3892,0;-3.1329,1.0848,0;6.1601,-.7615,0;7.2341,-3.1298,0;4.6442,-2.8744,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL5190562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190562.sdf