CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187835 (2529770)

Formula C₂₂H₂₂F₂N₂O₂

MW 384.43

InChIKey UBVAVSVJDWISIE-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 -127.42194

PM7_Total_Energy_ev -4893.6722

PM7_Electronic_Energy_ev -38827.57708

PM7_Dipole_Debye 6.10948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 374.36

PM7_COSMO_Volue_cubic_ang 454.99

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.9303278831153245

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

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cc(ccc4F)F)CC2

Canonical_SMILES Fc1ccc(c(c1)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1)F

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,16,17,15,19,20,18,8,22,9,10,11,12,14,13,21,27,28,24,23,26,25/E:(2,3)(4,5)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;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;6.8321,-2.8323,0;5.9171,-3.2484,0;6.1139,-1.253,0;-1.8771,1.5129,0;5.1989,-1.6691,0;6.9259,-1.8367,0;5.0958,-2.6689,0;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;7.8362,-1.4227,0;4.1856,-3.0829,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;7.2394,-3.1224,0;5.8703,-3.7462,0;6.1629,-.7554,0;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 CHEMBL5187835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.sdf

Formula	C₂₂H₂₂F₂N₂O₂
MW	384.43
InChIKey	UBVAVSVJDWISIE-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	-127.42194
PM7_Total_Energy_ev	-4893.6722
PM7_Electronic_Energy_ev	-38827.57708
PM7_Dipole_Debye	6.10948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	374.36
PM7_COSMO_Volue_cubic_ang	454.99
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.9303278831153245
OPENEYE_Name	8-benzoyl-2-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4cc(ccc4F)F)CC2
Canonical_SMILES	Fc1ccc(c(c1)CN1CCC2(C1=O)CCN(CC2)C(=O)c1ccccc1)F
InChI	1/C22H22F2N2O2/c23-18-6-7-19(24)17(14-18)15-26-13-10-22(21(26)28)8-11-25(12-9-22)20(27)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChI_3D	1S/C22H22F2N2O2/c23-18-6-7-19(24)17(14-18)15-26-13-10-22(21(26)28)8-11-25(12-9-22)20(27)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,16,17,15,19,20,18,8,22,9,10,11,12,14,13,21,27,28,24,23,26,25/E:(2,3)(4,5)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;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;6.8321,-2.8323,0;5.9171,-3.2484,0;6.1139,-1.253,0;-1.8771,1.5129,0;5.1989,-1.6691,0;6.9259,-1.8367,0;5.0958,-2.6689,0;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;7.8362,-1.4227,0;4.1856,-3.0829,0;-3.1353,3.6852,0;-1.636,3.6906,0;-3.8861,2.3873,0;-.8809,2.3892,0;-3.1329,1.0848,0;7.2394,-3.1224,0;5.8703,-3.7462,0;6.1629,-.7554,0;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	CHEMBL5187835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187835.sdf