CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13080_p0 (10842)

Formula C₂₂H₂₃FN₂O₂

MW 366.44

InChIKey RNRYULFRLCBRQS-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 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.2522

PSA 40.62

MR 109.512

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.93018

PM7_Total_Energy_ev -4440.57586

PM7_Electronic_Energy_ev -33678.77389

PM7_Dipole_Debye 6.86728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 389.44

PM7_COSMO_Volue_cubic_ang 444.69

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.9023736081571374

OPENEYE_Name 2-[[1-[2-(4-fluorophenyl)-2-oxo-ethyl]-4-piperidyl]methyl]isoindolin-1-one

SMILES c1ccc2c(c1)C(=O)N(C2)CC3CCN(CC3)CC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CN1CCC(CC1)CN1Cc2c(C1=O)cccc2

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

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

AuxInfo 1/0/N:2,1,6,3,4,5,7,8,16,17,18,19,22,15,21,20,10,11,12,9,14,13,27,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s11;;;s16;s17;s16s17;s14;s20;s13s15s22;s18s19s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4979,0;9.7065,-3.6971,0;7.9976,-3.3976,0;.868,1.5137,0;9.533,-4.6872,0;7.824,-4.3877,0;1.736,-.0013,0;8.9379,-3.0573,0;1.736,1.0058,0;8.5909,-5.0375,0;2.6938,-.3126,0;9.1106,-2.0723,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;6.0358,.5024,0;8.3439,-1.4303,0;4.2858,.5023,0;3.2858,.5022,0;7.5772,-.7883,0;3.0028,-1.2637,0;10.0499,-1.7293,0;8.4182,-6.0225,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;10.176,-3.5249,0;7.6147,-3.076,0;.868,2.0137,0;9.9173,-5.0071,0;7.3539,-4.5578,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7229,1.2803,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2155,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;5.948,.9946,0;8.0229,-1.8137,0;8.6649,-1.047,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates DB13080_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.sdf

Formula	C₂₂H₂₃FN₂O₂
MW	366.44
InChIKey	RNRYULFRLCBRQS-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	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.2522
PSA	40.62
MR	109.512
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.93018
PM7_Total_Energy_ev	-4440.57586
PM7_Electronic_Energy_ev	-33678.77389
PM7_Dipole_Debye	6.86728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	389.44
PM7_COSMO_Volue_cubic_ang	444.69
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.9023736081571374
OPENEYE_Name	2-[[1-[2-(4-fluorophenyl)-2-oxo-ethyl]-4-piperidyl]methyl]isoindolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(C2)CC3CCN(CC3)CC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CN1CCC(CC1)CN1Cc2c(C1=O)cccc2
InChI	1/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
InChI_3D	1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
AuxInfo	1/0/N:2,1,6,3,4,5,7,8,16,17,18,19,22,15,21,20,10,11,12,9,14,13,27,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s11;;;s16;s17;s16s17;s14;s20;s13s15s22;s18s19s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4979,0;9.7065,-3.6971,0;7.9976,-3.3976,0;.868,1.5137,0;9.533,-4.6872,0;7.824,-4.3877,0;1.736,-.0013,0;8.9379,-3.0573,0;1.736,1.0058,0;8.5909,-5.0375,0;2.6938,-.3126,0;9.1106,-2.0723,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;6.0358,.5024,0;8.3439,-1.4303,0;4.2858,.5023,0;3.2858,.5022,0;7.5772,-.7883,0;3.0028,-1.2637,0;10.0499,-1.7293,0;8.4182,-6.0225,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;10.176,-3.5249,0;7.6147,-3.076,0;.868,2.0137,0;9.9173,-5.0071,0;7.3539,-4.5578,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7229,1.2803,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2155,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;5.948,.9946,0;8.0229,-1.8137,0;8.6649,-1.047,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	DB13080_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p0.sdf