CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29644 (8749)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey FTMZLSDESAOPSZ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 6

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 1.66

logP 1.7794

PSA 55.4

MR 57.1637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.84835

PM7_Total_Energy_ev -2680.78188

PM7_Electronic_Energy_ev -15912.96065

PM7_Dipole_Debye 1.95932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 268.89

PM7_COSMO_Volue_cubic_ang 274.64

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]heptanamide

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

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

InChI 1/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:6,8,10,11,9,7,3,4,5,2,1,12,14,13,15/F:m/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9s10;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.0077,-8.2953,0;-1.526,-3.3223,0;-1.1113,-7.3007,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;-1.3187,-5.3115,0;-.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;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.3635,-1.9443,0;

Duplicates ChEBI29644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	FTMZLSDESAOPSZ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	6
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	1.66
logP	1.7794
PSA	55.4
MR	57.1637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.84835
PM7_Total_Energy_ev	-2680.78188
PM7_Electronic_Energy_ev	-15912.96065
PM7_Dipole_Debye	1.95932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	268.89
PM7_COSMO_Volue_cubic_ang	274.64
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]heptanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:6,8,10,11,9,7,3,4,5,2,1,12,14,13,15/F:m/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9s10;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.0077,-8.2953,0;-1.526,-3.3223,0;-1.1113,-7.3007,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;-1.3187,-5.3115,0;-.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;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9558,-8.7926,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.3635,-1.9443,0;
Duplicates	ChEBI29644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29644.sdf