CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193327 (2535817)

Formula C₂₂H₂₂F₂N₂O₂

MW 384.43

InChIKey MXITYUDEEUBNLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

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 3.3

logP 3.4955

PSA 40.62

MR 108.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.22782

PM7_Total_Energy_ev -4893.71231

PM7_Electronic_Energy_ev -38553.49767

PM7_Dipole_Debye 5.21402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 377.16

PM7_COSMO_Volue_cubic_ang 456.27

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.9059525451950523

OPENEYE_Name 8-benzoyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cc(cc(c4)F)F)CC2

Canonical_SMILES Fc1cc(cc(c1)F)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1

InChI 1/C22H22F2N2O2/c23-18-12-16(13-19(24)14-18)15-26-11-8-22(21(26)28)6-9-25(10-7-22)20(27)17-4-2-1-3-5-17/h1-5,12-14H,6-11,15H2

InChI_3D 1S/C22H22F2N2O2/c23-18-12-16(13-19(24)14-18)15-26-11-8-22(21(26)28)6-9-25(10-7-22)20(27)17-4-2-1-3-5-17/h1-5,12-14H,6-11,15H2

AuxInfo 1/0/N:1,2,3,4,5,16,17,15,19,20,18,6,7,8,22,10,9,11,12,14,13,21,27,28,24,23,26,25/E:(2,3)(4,5)(6,7)(9,10)(12,13)(18,19)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s9;;;;s15;s16;s17;s13s15s16s17;s10;s13s18s22;s14s19s20;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;-1.3809,2.387,0;-2.8822,1.5175,0;5.1008,-2.6643,0;6.1157,-1.257,0;6.827,-2.8395,0;-1.8771,1.5129,0;5.1989,-1.6691,0;5.9102,-3.2516,0;6.9344,-1.8401,0;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;5.8077,-4.2463,0;7.8465,-1.4301,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6447,-2.8693,0;6.1648,-.7594,0;7.2317,-3.1331,0;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 CHEMBL5193327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.sdf

Formula	C₂₂H₂₂F₂N₂O₂
MW	384.43
InChIKey	MXITYUDEEUBNLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
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	3.3
logP	3.4955
PSA	40.62
MR	108.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.22782
PM7_Total_Energy_ev	-4893.71231
PM7_Electronic_Energy_ev	-38553.49767
PM7_Dipole_Debye	5.21402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	377.16
PM7_COSMO_Volue_cubic_ang	456.27
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.9059525451950523
OPENEYE_Name	8-benzoyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cc(cc(c4)F)F)CC2
Canonical_SMILES	Fc1cc(cc(c1)F)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1
InChI	1/C22H22F2N2O2/c23-18-12-16(13-19(24)14-18)15-26-11-8-22(21(26)28)6-9-25(10-7-22)20(27)17-4-2-1-3-5-17/h1-5,12-14H,6-11,15H2
InChI_3D	1S/C22H22F2N2O2/c23-18-12-16(13-19(24)14-18)15-26-11-8-22(21(26)28)6-9-25(10-7-22)20(27)17-4-2-1-3-5-17/h1-5,12-14H,6-11,15H2
AuxInfo	1/0/N:1,2,3,4,5,16,17,15,19,20,18,6,7,8,22,10,9,11,12,14,13,21,27,28,24,23,26,25/E:(2,3)(4,5)(6,7)(9,10)(12,13)(18,19)(23,24)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s9;;;;s15;s16;s17;s13s15s16s17;s10;s13s18s22;s14s19s20;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;-1.3809,2.387,0;-2.8822,1.5175,0;5.1008,-2.6643,0;6.1157,-1.257,0;6.827,-2.8395,0;-1.8771,1.5129,0;5.1989,-1.6691,0;5.9102,-3.2516,0;6.9344,-1.8401,0;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;5.8077,-4.2463,0;7.8465,-1.4301,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6447,-2.8693,0;6.1648,-.7594,0;7.2317,-3.1331,0;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	CHEMBL5193327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193327.sdf