CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29640_s0_t0 (8746)

Formula C₁₀H₁₅NO₄

MW 213.23

InChIKey YRYOXRMDHALAFL-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

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 0.17

logP 0.5683

PSA 72.47

MR 52.5567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.60611

PM7_Total_Energy_ev -2798.90217

PM7_Electronic_Energy_ev -16156.32491

PM7_Dipole_Debye 2.71755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.39

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 249.35

PM7_COSMO_Volue_cubic_ang 257.32

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 10.39

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 2.4677147960632158

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

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

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

InChI 1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1

AuxInfo 1/1/N:7,10,9,4,5,8,2,6,3,1,11,13,14,12,15/F:m/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7s9;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-1.308,.9518,0;-1.5001,-3.5709,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-3.9286,-5.3321,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-3.1191,-4.7451,0;-.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;-4.2222,-4.9274,0;-3.6351,-5.7369,0;-4.3334,-5.6257,0;-1.1064,-2.5245,0;-2.101,-2.6281,0;-2.6031,-3.7532,0;-2.016,-4.5628,0;-2.8256,-5.1498,0;-3.4127,-4.3403,0;-.4412,-1.1984,0;

Duplicates ChEBI29640_s0_t0;ChEBI63789_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.sdf

Formula	C₁₀H₁₅NO₄
MW	213.23
InChIKey	YRYOXRMDHALAFL-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
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	0.17
logP	0.5683
PSA	72.47
MR	52.5567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.60611
PM7_Total_Energy_ev	-2798.90217
PM7_Electronic_Energy_ev	-16156.32491
PM7_Dipole_Debye	2.71755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.39
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	249.35
PM7_COSMO_Volue_cubic_ang	257.32
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	10.39
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	2.4677147960632158
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCC
Canonical_SMILES	CCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
AuxInfo	1/1/N:7,10,9,4,5,8,2,6,3,1,11,13,14,12,15/F:m/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s2s3;s2;s7s9;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-1.308,.9518,0;-1.5001,-3.5709,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-3.9286,-5.3321,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-3.1191,-4.7451,0;-.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;-4.2222,-4.9274,0;-3.6351,-5.7369,0;-4.3334,-5.6257,0;-1.1064,-2.5245,0;-2.101,-2.6281,0;-2.6031,-3.7532,0;-2.016,-4.5628,0;-2.8256,-5.1498,0;-3.4127,-4.3403,0;-.4412,-1.1984,0;
Duplicates	ChEBI29640_s0_t0;ChEBI63789_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29640_s0_t0.sdf