CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193659_s0_p7 (106972)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey OLUWXTFAPJJWPL-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -1.1559

PSA 85.17

MR 37.8547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.74091

PM7_Total_Energy_ev -1984.17777

PM7_Electronic_Energy_ev -9607.36893

PM7_Dipole_Debye 9.71785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 187.91

PM7_COSMO_Volue_cubic_ang 185.58

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 1.9926901842026228

OPENEYE_Name (2~{R})-2-azaniumyl-6-hydroxy-hexanoate

SMILES C(=O)(C(CCCCO)[NH3+])[O-]

Canonical_SMILES OCCCC[C@H](C(=O)O)[NH3+]

InChI 1/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/f/h7H

InChI_3D 1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9/E:(9,10)/F:m/E:m/rA:23cCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;

Duplicates ChEBI193659_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	OLUWXTFAPJJWPL-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-1.1559
PSA	85.17
MR	37.8547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.74091
PM7_Total_Energy_ev	-1984.17777
PM7_Electronic_Energy_ev	-9607.36893
PM7_Dipole_Debye	9.71785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	187.91
PM7_COSMO_Volue_cubic_ang	185.58
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	1.9926901842026228
OPENEYE_Name	(2~{R})-2-azaniumyl-6-hydroxy-hexanoate
SMILES	C(=O)(C(CCCCO)[NH3+])[O-]
Canonical_SMILES	OCCCC[C@H](C(=O)O)[NH3+]
InChI	1/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9/E:(9,10)/F:m/E:m/rA:23cCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;d1;s1;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;
Duplicates	ChEBI193659_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193659_s0_p7.sdf