CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27713_p7_t0 (7780)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey FAASBXNEOGMQHS-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -0.9493

PSA 82.01

MR 36.8929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.12967

PM7_Total_Energy_ev -1957.54563

PM7_Electronic_Energy_ev -9799.57447

PM7_Dipole_Debye 8.14763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 168.82

PM7_COSMO_Volue_cubic_ang 173.63

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 10.11

PM7_Global_Hardness_ev 5.055

PM7_Global_Softness_ev 0.19782393669634027

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.26375

PM7_Electrophilicity_ev 2.2703937685459943

OPENEYE_Name (5~{S})-5-azaniumyl-3-oxo-hexanoate

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

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

InChI 1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.866,1.2321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;

Duplicates ChEBI27713_p7_t0;ChEBI58523_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	FAASBXNEOGMQHS-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-0.9493
PSA	82.01
MR	36.8929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.12967
PM7_Total_Energy_ev	-1957.54563
PM7_Electronic_Energy_ev	-9799.57447
PM7_Dipole_Debye	8.14763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	168.82
PM7_COSMO_Volue_cubic_ang	173.63
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	10.11
PM7_Global_Hardness_ev	5.055
PM7_Global_Softness_ev	0.19782393669634027
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.26375
PM7_Electrophilicity_ev	2.2703937685459943
OPENEYE_Name	(5~{S})-5-azaniumyl-3-oxo-hexanoate
SMILES	C(=O)(CC(=O)[O-])CC(C)[NH3+]
Canonical_SMILES	O=C(C[C@@H]([NH3+])C)CC(=O)O
InChI	1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.866,1.2321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;
Duplicates	ChEBI27713_p7_t0;ChEBI58523_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p7_t0.sdf