CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08979_p0 (8606)

Formula C₁₅H₂₀N₂O₂

MW 260.34

InChIKey FVNFBBAOMBJTST-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.0702

PSA 41.57

MR 80.8757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.15701

PM7_Total_Energy_ev -3075.48212

PM7_Electronic_Energy_ev -21479.10619

PM7_Dipole_Debye 4.06316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 294.99

PM7_COSMO_Volue_cubic_ang 325.02

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.105109779403735

OPENEYE_Name 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

SMILES c1ccc(cc1)CCN2CCC3(CC2)CNC(=O)O3

Canonical_SMILES O=C1NCC2(O1)CCN(CC2)CCc1ccccc1

InChI 1/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)/f/h16H

InChI_3D 1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,14,8,9,15,10,11,12,6,7,13,16,17,18,19/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9s12;s6;s14;s7s12;s10s11s15;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;/rC:-5.0104,-.007,0;-4.5141,.8612,0;-4.5117,-.8738,0;-3.5089,.8626,0;-3.5065,-.8724,0;-3,-.0042,0;3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;-2,-.0028,0;-1,-.0014,0;3.57,.5074,0;;4.3869,-1.0853,0;2.617,-.8182,0;-5.5104,-.0077,0;-4.7653,1.2935,0;-4.7617,-1.3068,0;-3.2608,1.2967,0;-3.2572,-1.3058,0;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;2.1746,1.0622,0;2.8099,1.2722,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;3.973,.8033,0;

Duplicates DB08979_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.sdf

Formula	C₁₅H₂₀N₂O₂
MW	260.34
InChIKey	FVNFBBAOMBJTST-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.0702
PSA	41.57
MR	80.8757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.15701
PM7_Total_Energy_ev	-3075.48212
PM7_Electronic_Energy_ev	-21479.10619
PM7_Dipole_Debye	4.06316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	294.99
PM7_COSMO_Volue_cubic_ang	325.02
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.105109779403735
OPENEYE_Name	8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILES	c1ccc(cc1)CCN2CCC3(CC2)CNC(=O)O3
Canonical_SMILES	O=C1NCC2(O1)CCN(CC2)CCc1ccccc1
InChI	1/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)/f/h16H
InChI_3D	1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,14,8,9,15,10,11,12,6,7,13,16,17,18,19/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s8s9s12;s6;s14;s7s12;s10s11s15;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;/rC:-5.0104,-.007,0;-4.5141,.8612,0;-4.5117,-.8738,0;-3.5089,.8626,0;-3.5065,-.8724,0;-3,-.0042,0;3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;2.0197,-.0049,0;-2,-.0028,0;-1,-.0014,0;3.57,.5074,0;;4.3869,-1.0853,0;2.617,-.8182,0;-5.5104,-.0077,0;-4.7653,1.2935,0;-4.7617,-1.3068,0;-3.2608,1.2967,0;-3.2572,-1.3058,0;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;2.1746,1.0622,0;2.8099,1.2722,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;3.973,.8033,0;
Duplicates	DB08979_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p0.sdf