CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08081_t0 (7627)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey FXCMGCFNLNFLSH-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.3485

PSA 72.47

MR 62.1707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.66005

PM7_Total_Energy_ev -3098.82476

PM7_Electronic_Energy_ev -19162.01011

PM7_Dipole_Debye 2.70474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.387

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 289.02

PM7_COSMO_Volue_cubic_ang 299.15

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 10.387

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.4662489588263132

OPENEYE_Name 3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octanamide

SMILES C1(=O)C(CCO1)NC(=O)CC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

InChI 1/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

AuxInfo 1/1/N:7,10,12,11,9,4,5,8,2,6,3,1,13,15,16,14,17/F:m/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10s11;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-1.308,.9518,0;-1.4223,-4.3169,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-5.47,-7.2523,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-4.6604,-6.6652,0;-3.0414,-5.491,0;-3.8509,-6.0781,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.7635,-6.8475,0;-5.1764,-7.657,0;-5.8747,-7.5458,0;-1.0287,-3.2704,0;-2.0233,-3.3741,0;-2.5254,-4.4992,0;-1.9383,-5.3087,0;-4.3669,-7.07,0;-4.954,-6.2604,0;-3.3349,-5.0863,0;-2.7478,-5.8958,0;-3.5574,-6.4829,0;-4.1444,-5.6733,0;-.3635,-1.9443,0;

Duplicates DB08081_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	FXCMGCFNLNFLSH-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.3485
PSA	72.47
MR	62.1707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.66005
PM7_Total_Energy_ev	-3098.82476
PM7_Electronic_Energy_ev	-19162.01011
PM7_Dipole_Debye	2.70474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.387
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	289.02
PM7_COSMO_Volue_cubic_ang	299.15
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	10.387
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.4662489588263132
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
AuxInfo	1/1/N:7,10,12,11,9,4,5,8,2,6,3,1,13,15,16,14,17/F:m/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10s11;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-1.308,.9518,0;-1.4223,-4.3169,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-5.47,-7.2523,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-4.6604,-6.6652,0;-3.0414,-5.491,0;-3.8509,-6.0781,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.7635,-6.8475,0;-5.1764,-7.657,0;-5.8747,-7.5458,0;-1.0287,-3.2704,0;-2.0233,-3.3741,0;-2.5254,-4.4992,0;-1.9383,-5.3087,0;-4.3669,-7.07,0;-4.954,-6.2604,0;-3.3349,-5.0863,0;-2.7478,-5.8958,0;-3.5574,-6.4829,0;-4.1444,-5.6733,0;-.3635,-1.9443,0;
Duplicates	DB08081_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t0.sdf