CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193299_t1 (106661)

Formula C₁₀H₁₆NO₄

MW 214.24

InChIKey CJCPQELMVMVQBG-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 5

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 0.45

logP 1.1176

PSA 83.47

MR 55.1575

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.48206

PM7_Total_Energy_ev -2815.13631

PM7_Electronic_Energy_ev -15158.11251

PM7_Dipole_Debye 22.91142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.162

PM7_LUMO_Energy_ev 2.129

PM7_COSMO_Area_square_ang 270.07

PM7_COSMO_Volue_cubic_ang 271.83

PM7_Electron_Affinity_ev -2.129

PM7_Ionization_Energy_ev 5.162

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -1.5165

PM7_Electronigativity_ev 1.5165

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 0.3154261761075298

OPENEYE_Name 2-(7-oxooctanoylamino)acetate

SMILES CC(=O)CCCCCC(=O)NCC(=O)[O-]

Canonical_SMILES O=C(NCC(=O)O)CCCCCC(=O)C

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

AuxInfo 1/1/N:1,10,8,9,5,6,7,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;d2;s4;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;0,1,0;-5.1962,4,0;-7.7942,4.5,0;-.866,1.5,0;-4.3301,3.5,0;-6.9282,4,0;-1.7321,2,0;-3.4641,3,0;-2.5981,2.5,0;-6.0622,3.5,0;-5.1962,5,0;-7.7942,5.5,0;.866,1.5,0;-8.6603,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1.116,1.067,0;-.616,1.933,0;-4.0801,3.933,0;-4.5801,3.067,0;-6.6782,4.433,0;-7.1782,3.567,0;-1.9821,1.567,0;-1.4821,2.433,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.8481,2.067,0;-2.3481,2.933,0;-6.0622,3,0;

Duplicates ChEBI193299_t1;ChEBI193797_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.sdf

Formula	C₁₀H₁₆NO₄
MW	214.24
InChIKey	CJCPQELMVMVQBG-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	5
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	0.45
logP	1.1176
PSA	83.47
MR	55.1575
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.48206
PM7_Total_Energy_ev	-2815.13631
PM7_Electronic_Energy_ev	-15158.11251
PM7_Dipole_Debye	22.91142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.162
PM7_LUMO_Energy_ev	2.129
PM7_COSMO_Area_square_ang	270.07
PM7_COSMO_Volue_cubic_ang	271.83
PM7_Electron_Affinity_ev	-2.129
PM7_Ionization_Energy_ev	5.162
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-1.5165
PM7_Electronigativity_ev	1.5165
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	0.3154261761075298
OPENEYE_Name	2-(7-oxooctanoylamino)acetate
SMILES	CC(=O)CCCCCC(=O)NCC(=O)[O-]
Canonical_SMILES	O=C(NCC(=O)O)CCCCCC(=O)C
InChI	1/C10H17NO4/c1-8(12)5-3-2-4-6-9(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/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)
AuxInfo	1/1/N:1,10,8,9,5,6,7,2,3,4,11,14,12,13,15/E:(14,15)/F:m/E:m/rA:31nCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;d2;s4;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;0,1,0;-5.1962,4,0;-7.7942,4.5,0;-.866,1.5,0;-4.3301,3.5,0;-6.9282,4,0;-1.7321,2,0;-3.4641,3,0;-2.5981,2.5,0;-6.0622,3.5,0;-5.1962,5,0;-7.7942,5.5,0;.866,1.5,0;-8.6603,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1.116,1.067,0;-.616,1.933,0;-4.0801,3.933,0;-4.5801,3.067,0;-6.6782,4.433,0;-7.1782,3.567,0;-1.9821,1.567,0;-1.4821,2.433,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.8481,2.067,0;-2.3481,2.933,0;-6.0622,3,0;
Duplicates	ChEBI193299_t1;ChEBI193797_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t1.sdf