CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195581 (108617)

Formula C₁₂H₂₁NO₃

MW 227.3

InChIKey JKEJEOJPJVRHMQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.1695

PSA 55.4

MR 61.9707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.86059

PM7_Total_Energy_ev -2830.74331

PM7_Electronic_Energy_ev -17324.78814

PM7_Dipole_Debye 1.9554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 288.87

PM7_COSMO_Volue_cubic_ang 295.19

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 2.2628571664620907

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

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

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

InChI 1/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:6,8,10,12,11,9,7,3,4,5,2,1,13,15,14,16/F:m/rA:37cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10s11;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.904,-9.2899,0;-1.526,-3.3223,0;-1.0077,-8.2953,0;-1.4223,-4.3169,0;-1.1113,-7.3007,0;-1.3187,-5.3115,0;-1.215,-6.3061,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-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;-1.4013,-9.3418,0;-.4067,-9.2381,0;-.8522,-9.7872,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.3635,-1.9443,0;

Duplicates ChEBI195581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.sdf

Formula	C₁₂H₂₁NO₃
MW	227.3
InChIKey	JKEJEOJPJVRHMQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.1695
PSA	55.4
MR	61.9707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.86059
PM7_Total_Energy_ev	-2830.74331
PM7_Electronic_Energy_ev	-17324.78814
PM7_Dipole_Debye	1.9554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	288.87
PM7_COSMO_Volue_cubic_ang	295.19
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	2.2628571664620907
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:6,8,10,12,11,9,7,3,4,5,2,1,13,15,14,16/F:m/rA:37cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10s11;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.904,-9.2899,0;-1.526,-3.3223,0;-1.0077,-8.2953,0;-1.4223,-4.3169,0;-1.1113,-7.3007,0;-1.3187,-5.3115,0;-1.215,-6.3061,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-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;-1.4013,-9.3418,0;-.4067,-9.2381,0;-.8522,-9.7872,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.3635,-1.9443,0;
Duplicates	ChEBI195581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195581.sdf