CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17056_p0 (13310)

Formula C₂₃H₂₆FN₃O₂

MW 395.48

InChIKey DKGZKTPJOSAWFA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.5488

PSA 52.65

MR 121.251

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.81468

PM7_Total_Energy_ev -4790.1375

PM7_Electronic_Energy_ev -42083.19279

PM7_Dipole_Debye 3.76504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 373.19

PM7_COSMO_Volue_cubic_ang 490.38

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.6077990311599897

OPENEYE_Name 8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1

InChI 1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/f/h25H

InChI_3D 1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

AuxInfo 1/1/N:1,2,3,22,6,7,21,4,5,8,9,15,16,23,17,18,19,10,12,11,14,13,20,29,24,26,25,28,27/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;s14;s21;s22;s13s19;s11s19s20;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.5012,.8554,0;-3.9999,1.725,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.005,1.7253,0;-4.5037,2.5949,0;-4.5012,.8597,0;2.0598,2.476,0;-5.5088,2.5994,0;2.617,-.8182,0;-4,-.0056,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-3,-.0042,0;-2,-.0028,0;-1,-.0014,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-4.4988,-.8723,0;-6.01,3.4647,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.75,.4217,0;-3.4999,1.725,0;3.214,3.1302,0;.743,2.3137,0;-6.505,1.7231,0;-4.253,3.0275,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-3.0007,.4958,0;-2.9993,-.5042,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;3.981,-.7935,0;

Duplicates DB17056_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.sdf

Formula	C₂₃H₂₆FN₃O₂
MW	395.48
InChIKey	DKGZKTPJOSAWFA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.5488
PSA	52.65
MR	121.251
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.81468
PM7_Total_Energy_ev	-4790.1375
PM7_Electronic_Energy_ev	-42083.19279
PM7_Dipole_Debye	3.76504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	373.19
PM7_COSMO_Volue_cubic_ang	490.38
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.6077990311599897
OPENEYE_Name	8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChI	1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/f/h25H
InChI_3D	1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
AuxInfo	1/1/N:1,2,3,22,6,7,21,4,5,8,9,15,16,23,17,18,19,10,12,11,14,13,20,29,24,26,25,28,27/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;s14;s21;s22;s13s19;s11s19s20;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.5012,.8554,0;-3.9999,1.725,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.005,1.7253,0;-4.5037,2.5949,0;-4.5012,.8597,0;2.0598,2.476,0;-5.5088,2.5994,0;2.617,-.8182,0;-4,-.0056,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;-3,-.0042,0;-2,-.0028,0;-1,-.0014,0;3.575,-.5016,0;2.6088,.8144,0;;2.3128,-1.7708,0;-4.4988,-.8723,0;-6.01,3.4647,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.75,.4217,0;-3.4999,1.725,0;3.214,3.1302,0;.743,2.3137,0;-6.505,1.7231,0;-4.253,3.0275,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;-3.0007,.4958,0;-2.9993,-.5042,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;3.981,-.7935,0;
Duplicates	DB17056_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17056_p0.sdf