CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11951 (4827)

Formula C₆H₁₀NO₃

MW 144.15

InChIKey UZTFMUBKZQVKLK-UIYKYVITNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.3782

PSA 66.4

MR 35.7295

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.24416

PM7_Total_Energy_ev -1946.88132

PM7_Electronic_Energy_ev -8748.41509

PM7_Dipole_Debye 12.99663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.623

PM7_LUMO_Energy_ev 3.817

PM7_COSMO_Area_square_ang 185.74

PM7_COSMO_Volue_cubic_ang 177.82

PM7_Electron_Affinity_ev -3.817

PM7_Ionization_Energy_ev 4.623

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -0.403

PM7_Electronigativity_ev 0.403

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 0.01924277251184834

OPENEYE_Name 4-acetamidobutanoate

SMILES C(=O)(C)NCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCNC(=O)C

InChI 1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3/h7H/q-1

InChI_3D 1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,5,4,6,1,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:20nCCCCCCNO-OOHHHHHHHHHH/rB:;s1;s2;s4;s5;s1s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1.5,4.3301,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,5.1962,0;1,0,0;2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;

Duplicates ChEBI11951

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.sdf

Formula	C₆H₁₀NO₃
MW	144.15
InChIKey	UZTFMUBKZQVKLK-UIYKYVITNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.3782
PSA	66.4
MR	35.7295
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.24416
PM7_Total_Energy_ev	-1946.88132
PM7_Electronic_Energy_ev	-8748.41509
PM7_Dipole_Debye	12.99663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.623
PM7_LUMO_Energy_ev	3.817
PM7_COSMO_Area_square_ang	185.74
PM7_COSMO_Volue_cubic_ang	177.82
PM7_Electron_Affinity_ev	-3.817
PM7_Ionization_Energy_ev	4.623
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-0.403
PM7_Electronigativity_ev	0.403
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	0.01924277251184834
OPENEYE_Name	4-acetamidobutanoate
SMILES	C(=O)(C)NCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCNC(=O)C
InChI	1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3/h7H/q-1
InChI_3D	1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,5,4,6,1,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:20nCCCCCCNO-OOHHHHHHHHHH/rB:;s1;s2;s4;s5;s1s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1.5,4.3301,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,5.1962,0;1,0,0;2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;
Duplicates	ChEBI11951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11951.sdf