CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193790_t1 (107109)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey IFTNHRUCIGRZQU-KZGKOPKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.1176

PSA 83.47

MR 55.1575

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.08859

PM7_Total_Energy_ev -2814.97687

PM7_Electronic_Energy_ev -16229.82184

PM7_Dipole_Debye 18.70021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.093

PM7_LUMO_Energy_ev 2.719

PM7_COSMO_Area_square_ang 253.56

PM7_COSMO_Volue_cubic_ang 275.65

PM7_Electron_Affinity_ev -2.719

PM7_Ionization_Energy_ev 5.093

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -1.187

PM7_Electronigativity_ev 1.187

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 0.1803595750128008

OPENEYE_Name 2-(6-oxooctanoylamino)acetate

SMILES C(C(=O)CC)CCCC(=O)NCC(=O)[O-]

Canonical_SMILES CCC(=O)CCCCC(=O)NCC(=O)O

InChI 1/C10H17NO4/c1-2-8(12)5-3-4-6-9(13)11-7-10(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1

InChI_3D 1S/C10H17NO4/c1-2-8(12)5-3-4-6-9(13)11-7-10(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)

AuxInfo 1/1/N:5,7,6,10,1,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s5;s3;s4;s6s8;s3s9;d3;d4;d2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;-4,0,0;-6.5,-.866,0;2,1.7321,0;-1,0,0;1.5,.866,0;-3,0,0;-5.5,-.866,0;-2,0,0;-4.5,-.866,0;-4.5,.866,0;-7,0,0;1.5,-.866,0;-7,-1.732,0;0,-.5,0;0,.5,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;-1,-.5,0;-1,.5,0;1.933,.616,0;1.067,1.116,0;-3,.5,0;-3,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2,-.5,0;-2,.5,0;-4.25,-1.299,0;

Duplicates ChEBI193790_t1;ChEBI193791_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	IFTNHRUCIGRZQU-KZGKOPKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.1176
PSA	83.47
MR	55.1575
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.08859
PM7_Total_Energy_ev	-2814.97687
PM7_Electronic_Energy_ev	-16229.82184
PM7_Dipole_Debye	18.70021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.093
PM7_LUMO_Energy_ev	2.719
PM7_COSMO_Area_square_ang	253.56
PM7_COSMO_Volue_cubic_ang	275.65
PM7_Electron_Affinity_ev	-2.719
PM7_Ionization_Energy_ev	5.093
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-1.187
PM7_Electronigativity_ev	1.187
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	0.1803595750128008
OPENEYE_Name	2-(6-oxooctanoylamino)acetate
SMILES	C(C(=O)CC)CCCC(=O)NCC(=O)[O-]
Canonical_SMILES	CCC(=O)CCCCC(=O)NCC(=O)O
InChI	1/C10H17NO4/c1-2-8(12)5-3-4-6-9(13)11-7-10(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-8(12)5-3-4-6-9(13)11-7-10(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)
AuxInfo	1/1/N:5,7,6,10,1,8,9,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2s5;s3;s4;s6s8;s3s9;d3;d4;d2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;-4,0,0;-6.5,-.866,0;2,1.7321,0;-1,0,0;1.5,.866,0;-3,0,0;-5.5,-.866,0;-2,0,0;-4.5,-.866,0;-4.5,.866,0;-7,0,0;1.5,-.866,0;-7,-1.732,0;0,-.5,0;0,.5,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;-1,-.5,0;-1,.5,0;1.933,.616,0;1.067,1.116,0;-3,.5,0;-3,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2,-.5,0;-2,.5,0;-4.25,-1.299,0;
Duplicates	ChEBI193790_t1;ChEBI193791_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193790_t1.sdf