CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184905_t0 (99592)

Formula C₁₄H₂₃NO₄

MW 269.34

InChIKey KYGIKEQVUKTKRR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 7

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 2.14

logP 2.1287

PSA 72.47

MR 71.7847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.59946

PM7_Total_Energy_ev -3398.74357

PM7_Electronic_Energy_ev -22193.46677

PM7_Dipole_Debye 2.75727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 328.61

PM7_COSMO_Volue_cubic_ang 346.33

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 10.564

PM7_Global_Hardness_ev 5.282

PM7_Global_Softness_ev 0.18932222642938282

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.3205

PM7_Electrophilicity_ev 2.469865959863688

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

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

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

InChI 1/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1

AuxInfo 1/1/N:7,10,12,14,13,11,9,4,5,8,2,6,3,1,15,17,18,16,19/F:m/rA:42cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12s13;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-1.308,.9518,0;-1.5001,-3.5709,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-7.1668,-7.6805,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-6.3572,-7.0934,0;-3.1191,-4.7451,0;-5.5477,-6.5063,0;-3.9286,-5.3321,0;-4.7382,-5.9192,0;-.8978,-.9946,0;-2.2592,1.2604,0;-.5869,-3.9785,0;-2.6206,-1.1742,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-7.4603,-7.2757,0;-6.8732,-8.0852,0;-7.5715,-7.974,0;-1.1064,-2.5245,0;-2.101,-2.6281,0;-2.6031,-3.7532,0;-2.016,-4.5628,0;-6.0637,-7.4981,0;-6.6508,-6.6886,0;-3.4127,-4.3403,0;-2.8256,-5.1498,0;-5.2542,-6.9111,0;-5.8412,-6.1015,0;-4.2222,-4.9274,0;-3.6351,-5.7369,0;-4.4446,-6.324,0;-5.0317,-5.5145,0;-.4412,-1.1984,0;

Duplicates ChEBI184905_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.sdf

Formula	C₁₄H₂₃NO₄
MW	269.34
InChIKey	KYGIKEQVUKTKRR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	7
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	2.14
logP	2.1287
PSA	72.47
MR	71.7847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.59946
PM7_Total_Energy_ev	-3398.74357
PM7_Electronic_Energy_ev	-22193.46677
PM7_Dipole_Debye	2.75727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	328.61
PM7_COSMO_Volue_cubic_ang	346.33
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	10.564
PM7_Global_Hardness_ev	5.282
PM7_Global_Softness_ev	0.18932222642938282
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.3205
PM7_Electrophilicity_ev	2.469865959863688
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]decanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1
AuxInfo	1/1/N:7,10,12,14,13,11,9,4,5,8,2,6,3,1,15,17,18,16,19/F:m/rA:42cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7;s9;s10;s11;s12s13;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-1.308,.9518,0;-1.5001,-3.5709,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-7.1668,-7.6805,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-6.3572,-7.0934,0;-3.1191,-4.7451,0;-5.5477,-6.5063,0;-3.9286,-5.3321,0;-4.7382,-5.9192,0;-.8978,-.9946,0;-2.2592,1.2604,0;-.5869,-3.9785,0;-2.6206,-1.1742,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-7.4603,-7.2757,0;-6.8732,-8.0852,0;-7.5715,-7.974,0;-1.1064,-2.5245,0;-2.101,-2.6281,0;-2.6031,-3.7532,0;-2.016,-4.5628,0;-6.0637,-7.4981,0;-6.6508,-6.6886,0;-3.4127,-4.3403,0;-2.8256,-5.1498,0;-5.2542,-6.9111,0;-5.8412,-6.1015,0;-4.2222,-4.9274,0;-3.6351,-5.7369,0;-4.4446,-6.324,0;-5.0317,-5.5145,0;-.4412,-1.1984,0;
Duplicates	ChEBI184905_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t0.sdf