CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181434_s0 (96982)

Formula C₁₄H₂₅NO₃

MW 255.36

InChIKey TZWZKDULKILUPV-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 9

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 3.14

logP 2.9497

PSA 55.4

MR 71.5847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.83704

PM7_Total_Energy_ev -3130.66415

PM7_Electronic_Energy_ev -20208.07384

PM7_Dipole_Debye 1.96153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 329.21

PM7_COSMO_Volue_cubic_ang 338.34

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 2.2637817250495704

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

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

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

InChI 1/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1

AuxInfo 1/1/N:6,8,10,12,14,13,11,9,7,3,4,5,2,1,15,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12s13;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;s13;s14;s14;s15;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.6967,-11.2792,0;-1.526,-3.3223,0;-.8004,-10.2846,0;-1.4223,-4.3169,0;-.904,-9.2899,0;-1.3187,-5.3115,0;-1.0077,-8.2953,0;-1.215,-6.3061,0;-1.1113,-7.3007,0;-.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;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-.3635,-1.9443,0;

Duplicates ChEBI181434_s0;ChEBI190815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.sdf

Formula	C₁₄H₂₅NO₃
MW	255.36
InChIKey	TZWZKDULKILUPV-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	9
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	3.14
logP	2.9497
PSA	55.4
MR	71.5847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.83704
PM7_Total_Energy_ev	-3130.66415
PM7_Electronic_Energy_ev	-20208.07384
PM7_Dipole_Debye	1.96153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	329.21
PM7_COSMO_Volue_cubic_ang	338.34
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	2.2637817250495704
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]decanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
AuxInfo	1/1/N:6,8,10,12,14,13,11,9,7,3,4,5,2,1,15,17,16,18/F:m/rA:43cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12s13;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;s13;s14;s14;s15;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.6967,-11.2792,0;-1.526,-3.3223,0;-.8004,-10.2846,0;-1.4223,-4.3169,0;-.904,-9.2899,0;-1.3187,-5.3115,0;-1.0077,-8.2953,0;-1.215,-6.3061,0;-1.1113,-7.3007,0;-.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;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-.3635,-1.9443,0;
Duplicates	ChEBI181434_s0;ChEBI190815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181434_s0.sdf