CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184905_t1 (99593)

Formula C₁₄H₂₃NO₄

MW 269.34

InChIKey XYPWGKVAIGCLCE-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 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 2.73

logP 2.6114

PSA 75.63

MR 72.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.59901

PM7_Total_Energy_ev -3398.33615

PM7_Electronic_Energy_ev -22228.48489

PM7_Dipole_Debye 4.36914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.75

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 327.93

PM7_COSMO_Volue_cubic_ang 343.43

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.75

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 2.470699464248918

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

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

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

InChI 1/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h10,12,16H,2-9H2,1H3,(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/h10,12,16H,2-9H2,1H3,(H,15,17)/b11-10-/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;;w2s3;s2;s7;s9;s10;s11;s12s13;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.6099,-10.8716,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-1.7136,-9.877,0;-2.1282,-5.8986,0;-1.8172,-8.8824,0;-2.0245,-6.8932,0;-1.9209,-7.8878,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-3.2487,-3.5018,0;-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;-1.1126,-10.8198,0;-2.1072,-10.9235,0;-1.5581,-11.3689,0;-1.0694,-3.526,0;-1.7345,-4.8521,0;-2.7291,-4.9558,0;-2.2109,-9.9288,0;-1.2162,-9.8252,0;-1.6309,-5.8467,0;-2.6255,-5.9504,0;-2.3145,-8.9342,0;-1.3199,-8.8306,0;-1.5272,-6.8414,0;-2.5218,-6.945,0;-2.4182,-7.9396,0;-1.4236,-7.836,0;-.3635,-1.9443,0;-3.3005,-3.0045,0;

Duplicates ChEBI184905_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.sdf

Formula	C₁₄H₂₃NO₄
MW	269.34
InChIKey	XYPWGKVAIGCLCE-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	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	2.73
logP	2.6114
PSA	75.63
MR	72.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.59901
PM7_Total_Energy_ev	-3398.33615
PM7_Electronic_Energy_ev	-22228.48489
PM7_Dipole_Debye	4.36914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.75
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	327.93
PM7_COSMO_Volue_cubic_ang	343.43
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.75
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	2.470699464248918
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]dec-2-enamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCCCCCC)O
Canonical_SMILES	CCCCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h10,12,16H,2-9H2,1H3,(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/h10,12,16H,2-9H2,1H3,(H,15,17)/b11-10-/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;;w2s3;s2;s7;s9;s10;s11;s12s13;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.6099,-10.8716,0;-1.526,-3.3223,0;-2.2318,-4.904,0;-1.7136,-9.877,0;-2.1282,-5.8986,0;-1.8172,-8.8824,0;-2.0245,-6.8932,0;-1.9209,-7.8878,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-3.2487,-3.5018,0;-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;-1.1126,-10.8198,0;-2.1072,-10.9235,0;-1.5581,-11.3689,0;-1.0694,-3.526,0;-1.7345,-4.8521,0;-2.7291,-4.9558,0;-2.2109,-9.9288,0;-1.2162,-9.8252,0;-1.6309,-5.8467,0;-2.6255,-5.9504,0;-2.3145,-8.9342,0;-1.3199,-8.8306,0;-1.5272,-6.8414,0;-2.5218,-6.945,0;-2.4182,-7.9396,0;-1.4236,-7.836,0;-.3635,-1.9443,0;-3.3005,-3.0045,0;
Duplicates	ChEBI184905_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184905_t1.sdf