CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193763_t1 (107080)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey KMWZZGIMKCXLSL-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 6

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 1.13

logP 1.1176

PSA 83.47

MR 55.1575

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.60914

PM7_Total_Energy_ev -2814.78787

PM7_Electronic_Energy_ev -15601.57868

PM7_Dipole_Debye 21.22884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.199

PM7_LUMO_Energy_ev 2.532

PM7_COSMO_Area_square_ang 267.38

PM7_COSMO_Volue_cubic_ang 269.78

PM7_Electron_Affinity_ev -2.532

PM7_Ionization_Energy_ev 5.199

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -1.3335

PM7_Electronigativity_ev 1.3335

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 0.23001193247962748

OPENEYE_Name 2-(2-oxooctanoylamino)acetate

SMILES C(C(=O)C(=O)NCC(=O)[O-])CCCCC

Canonical_SMILES CCCCCCC(=O)C(=O)NCC(=O)O

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

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

AuxInfo 1/1/N:5,8,10,9,6,1,7,2,4,3,11,14,13,15,12/E:(13,14)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;s2;;;s1;s4;s5;s6;s8s9;s3s7;d3;d4;d2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;1.5,.866,0;3.5,2.5981,0;-2,3,0;-1,0,0;3,1.7321,0;-2,2,0;-2,0,0;-2,1,0;2.5,.866,0;1,1.7321,0;4.5,2.5981,0;1.5,-.866,0;3,3.4641,0;0,-.5,0;0,.5,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;3.433,1.4821,0;2.567,1.9821,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;-1.5,1,0;-2.5,1,0;2.75,.433,0;

Duplicates ChEBI193763_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	KMWZZGIMKCXLSL-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	6
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	1.13
logP	1.1176
PSA	83.47
MR	55.1575
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.60914
PM7_Total_Energy_ev	-2814.78787
PM7_Electronic_Energy_ev	-15601.57868
PM7_Dipole_Debye	21.22884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.199
PM7_LUMO_Energy_ev	2.532
PM7_COSMO_Area_square_ang	267.38
PM7_COSMO_Volue_cubic_ang	269.78
PM7_Electron_Affinity_ev	-2.532
PM7_Ionization_Energy_ev	5.199
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-1.3335
PM7_Electronigativity_ev	1.3335
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	0.23001193247962748
OPENEYE_Name	2-(2-oxooctanoylamino)acetate
SMILES	C(C(=O)C(=O)NCC(=O)[O-])CCCCC
Canonical_SMILES	CCCCCCC(=O)C(=O)NCC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h2-7H2,1H3,(H,11,15)(H,13,14)/p-1/fC10H16NO4/h11H/q-1
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h2-7H2,1H3,(H,11,15)(H,13,14)
AuxInfo	1/1/N:5,8,10,9,6,1,7,2,4,3,11,14,13,15,12/E:(13,14)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;s2;;;s1;s4;s5;s6;s8s9;s3s7;d3;d4;d2;s4;s1;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;1,0,0;1.5,.866,0;3.5,2.5981,0;-2,3,0;-1,0,0;3,1.7321,0;-2,2,0;-2,0,0;-2,1,0;2.5,.866,0;1,1.7321,0;4.5,2.5981,0;1.5,-.866,0;3,3.4641,0;0,-.5,0;0,.5,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;3.433,1.4821,0;2.567,1.9821,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;-1.5,1,0;-2.5,1,0;2.75,.433,0;
Duplicates	ChEBI193763_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193763_t1.sdf