CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08081_t1 (7628)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey LSDQXVPTYLDYIC-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.8312

PSA 75.63

MR 63.0685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.64669

PM7_Total_Energy_ev -3098.41331

PM7_Electronic_Energy_ev -19226.47261

PM7_Dipole_Debye 4.49576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 287.63

PM7_COSMO_Volue_cubic_ang 297.03

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 2.473727591180713

OPENEYE_Name (~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]oct-2-enamide

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

Canonical_SMILES CCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O

InChI 1/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h8,10,14H,2-7H2,1H3,(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/h8,10,14H,2-7H2,1H3,(H,13,15)/b9-8-/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;;w2s3;s2;s7;s9;s10s11;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-6.9014,-1.8717,0;-1.526,-3.3223,0;-3.2487,-3.5018,0;-5.9883,-2.2792,0;-4.1619,-3.0943,0;-5.0751,-2.6867,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.2318,-4.904,0;-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;-6.6977,-1.4151,0;-7.1052,-2.3283,0;-7.358,-1.6679,0;-1.0694,-3.526,0;-3.0449,-3.0452,0;-3.4525,-3.9584,0;-6.192,-2.7358,0;-5.7845,-1.8226,0;-3.9581,-2.6377,0;-4.3656,-3.5509,0;-5.2788,-3.1433,0;-4.8713,-2.2301,0;-.3635,-1.9443,0;-1.7752,-5.1077,0;

Duplicates DB08081_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	LSDQXVPTYLDYIC-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.8312
PSA	75.63
MR	63.0685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.64669
PM7_Total_Energy_ev	-3098.41331
PM7_Electronic_Energy_ev	-19226.47261
PM7_Dipole_Debye	4.49576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	287.63
PM7_COSMO_Volue_cubic_ang	297.03
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	2.473727591180713
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]oct-2-enamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCCCC)O
Canonical_SMILES	CCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h8,10,14H,2-7H2,1H3,(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/h8,10,14H,2-7H2,1H3,(H,13,15)/b9-8-/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;;w2s3;s2;s7;s9;s10s11;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-6.9014,-1.8717,0;-1.526,-3.3223,0;-3.2487,-3.5018,0;-5.9883,-2.2792,0;-4.1619,-3.0943,0;-5.0751,-2.6867,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.2318,-4.904,0;-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;-6.6977,-1.4151,0;-7.1052,-2.3283,0;-7.358,-1.6679,0;-1.0694,-3.526,0;-3.0449,-3.0452,0;-3.4525,-3.9584,0;-6.192,-2.7358,0;-5.7845,-1.8226,0;-3.9581,-2.6377,0;-4.3656,-3.5509,0;-5.2788,-3.1433,0;-4.8713,-2.2301,0;-.3635,-1.9443,0;-1.7752,-5.1077,0;
Duplicates	DB08081_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08081_t1.sdf