CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08979_p7 (8607)

Formula C₁₅H₂₁N₂O₂

MW 261.34

InChIKey FVNFBBAOMBJTST-NKJQHLPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.2844

PSA 42.77

MR 81.8384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.97626

PM7_Total_Energy_ev -3082.72245

PM7_Electronic_Energy_ev -21907.96359

PM7_Dipole_Debye 7.40464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.482

PM7_LUMO_Energy_ev -3.839

PM7_COSMO_Area_square_ang 296.2

PM7_COSMO_Volue_cubic_ang 328.24

PM7_Electron_Affinity_ev 3.839

PM7_Ionization_Energy_ev 12.482

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -8.1605

PM7_Electronigativity_ev 8.1605

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 7.704935815110494

OPENEYE_Name 8-(2-phenylethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

SMILES c1ccc(cc1)CC[NH+]2CCC3(CC2)CNC(=O)O3

Canonical_SMILES O=C1NC[C@@]2(O1)CC[N@@H+](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)/p+1/fC15H21N2O2/h16-17H/q+1

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)/p+1

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:40nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.4033,-3.7139,0;-4.5823,-2.73,0;-3.4637,-4.0563,0;-3.8139,-2.0819,0;-2.6953,-3.4082,0;-2.8666,-2.4177,0;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;-2.1021,-1.773,0;-1.3377,-1.1283,0;3.57,.5074,0;;4.3869,-1.0853,0;2.617,-.8182,0;-4.7855,-4.0362,0;-5.0529,-2.5609,0;-3.3764,-4.5486,0;-3.9035,-1.59,0;-2.2256,-3.5794,0;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;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;3.973,.8033,0;-.3831,.3213,0;

Duplicates DB08979_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.sdf

Formula	C₁₅H₂₁N₂O₂
MW	261.34
InChIKey	FVNFBBAOMBJTST-NKJQHLPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.2844
PSA	42.77
MR	81.8384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.97626
PM7_Total_Energy_ev	-3082.72245
PM7_Electronic_Energy_ev	-21907.96359
PM7_Dipole_Debye	7.40464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.482
PM7_LUMO_Energy_ev	-3.839
PM7_COSMO_Area_square_ang	296.2
PM7_COSMO_Volue_cubic_ang	328.24
PM7_Electron_Affinity_ev	3.839
PM7_Ionization_Energy_ev	12.482
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-8.1605
PM7_Electronigativity_ev	8.1605
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	7.704935815110494
OPENEYE_Name	8-(2-phenylethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILES	c1ccc(cc1)CC[NH+]2CCC3(CC2)CNC(=O)O3
Canonical_SMILES	O=C1NC[C@@]2(O1)CC[N@@H+](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)/p+1/fC15H21N2O2/h16-17H/q+1
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)/p+1
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:40nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.4033,-3.7139,0;-4.5823,-2.73,0;-3.4637,-4.0563,0;-3.8139,-2.0819,0;-2.6953,-3.4082,0;-2.8666,-2.4177,0;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;-2.1021,-1.773,0;-1.3377,-1.1283,0;3.57,.5074,0;;4.3869,-1.0853,0;2.617,-.8182,0;-4.7855,-4.0362,0;-5.0529,-2.5609,0;-3.3764,-4.5486,0;-3.9035,-1.59,0;-2.2256,-3.5794,0;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;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;3.973,.8033,0;-.3831,.3213,0;
Duplicates	DB08979_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08979_p7.sdf