CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2165_t0 (479)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey GICCYAKQXAHHKY-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.3374

PSA 83.47

MR 45.5435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.32735

PM7_Total_Energy_ev -2526.78304

PM7_Electronic_Energy_ev -13389.14434

PM7_Dipole_Debye 3.01171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.969

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 220.69

PM7_COSMO_Volue_cubic_ang 232.14

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.969

PM7_Energy_Gap_ev 10.178

PM7_Global_Hardness_ev 5.089

PM7_Global_Softness_ev 0.19650225977598743

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.27225

PM7_Electrophilicity_ev 2.3397917076046375

OPENEYE_Name 6-acetamido-3-oxo-hexanoic acid

SMILES C(=O)(CC(=O)O)CCCNC(=O)C

Canonical_SMILES CC(=O)NCCCC(=O)CC(=O)O

InChI 1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)

AuxInfo 1/1/N:4,7,6,8,5,2,1,3,9,11,10,12,13/E:(12,13)/F:4,7,6,8,5,2,1,3,9,11,10,13,12/rA:26nCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s2;s1s3;s1;s6;s7;s2s8;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-3,3.4641,0;-1,-1.7321,0;-3.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3.5,2.5981,0;-2,-1.7321,0;-.5,-2.5981,0;-3.067,4.5801,0;-3.933,4.0801,0;-3.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.8971,0;-.75,-3.0311,0;

Duplicates ChEBI2165_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	GICCYAKQXAHHKY-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.3374
PSA	83.47
MR	45.5435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.32735
PM7_Total_Energy_ev	-2526.78304
PM7_Electronic_Energy_ev	-13389.14434
PM7_Dipole_Debye	3.01171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.969
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	220.69
PM7_COSMO_Volue_cubic_ang	232.14
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.969
PM7_Energy_Gap_ev	10.178
PM7_Global_Hardness_ev	5.089
PM7_Global_Softness_ev	0.19650225977598743
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.27225
PM7_Electrophilicity_ev	2.3397917076046375
OPENEYE_Name	6-acetamido-3-oxo-hexanoic acid
SMILES	C(=O)(CC(=O)O)CCCNC(=O)C
Canonical_SMILES	CC(=O)NCCCC(=O)CC(=O)O
InChI	1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)
AuxInfo	1/1/N:4,7,6,8,5,2,1,3,9,11,10,12,13/E:(12,13)/F:4,7,6,8,5,2,1,3,9,11,10,13,12/rA:26nCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s2;s1s3;s1;s6;s7;s2s8;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-3,3.4641,0;-1,-1.7321,0;-3.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-3.5,2.5981,0;-2,-1.7321,0;-.5,-2.5981,0;-3.067,4.5801,0;-3.933,4.0801,0;-3.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.75,3.8971,0;-.75,-3.0311,0;
Duplicates	ChEBI2165_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2165_t0.sdf