CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17982_t0 (6753)

Formula C₈H₁₂NO₄

MW 186.19

InChIKey GICCYAKQXAHHKY-URKPDXMENA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.3374

PSA 83.47

MR 45.5435

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.67419

PM7_Total_Energy_ev -2515.52156

PM7_Electronic_Energy_ev -13672.40235

PM7_Dipole_Debye 4.14883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.653

PM7_LUMO_Energy_ev 4.091

PM7_COSMO_Area_square_ang 206.36

PM7_COSMO_Volue_cubic_ang 225.08

PM7_Electron_Affinity_ev -4.091

PM7_Ionization_Energy_ev 5.653

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -0.781

PM7_Electronigativity_ev 0.781

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 0.06259862479474548

OPENEYE_Name 6-acetamido-3-oxo-hexanoate

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)/p-1/fC8H12NO4/h9H/q-1

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:4,7,6,8,5,2,1,3,9,12,11,10,13/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCNO-OOOHHHHHHHHHHHH/rB:;;s2;s1s3;s1;s6;s7;s2s8;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/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;-.5,-2.5981,0;1,0,0;-3.5,2.5981,0;-2,-1.7321,0;-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;

Duplicates ChEBI17982_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.sdf

Formula	C₈H₁₂NO₄
MW	186.19
InChIKey	GICCYAKQXAHHKY-URKPDXMENA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.3374
PSA	83.47
MR	45.5435
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.67419
PM7_Total_Energy_ev	-2515.52156
PM7_Electronic_Energy_ev	-13672.40235
PM7_Dipole_Debye	4.14883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.653
PM7_LUMO_Energy_ev	4.091
PM7_COSMO_Area_square_ang	206.36
PM7_COSMO_Volue_cubic_ang	225.08
PM7_Electron_Affinity_ev	-4.091
PM7_Ionization_Energy_ev	5.653
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-0.781
PM7_Electronigativity_ev	0.781
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	0.06259862479474548
OPENEYE_Name	6-acetamido-3-oxo-hexanoate
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)/p-1/fC8H12NO4/h9H/q-1
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:4,7,6,8,5,2,1,3,9,12,11,10,13/E:(12,13)/F:m/E:m/rA:25nCCCCCCCCNO-OOOHHHHHHHHHHHH/rB:;;s2;s1s3;s1;s6;s7;s2s8;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/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;-.5,-2.5981,0;1,0,0;-3.5,2.5981,0;-2,-1.7321,0;-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;
Duplicates	ChEBI17982_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17982_t0.sdf