CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02571_p7 (2849)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey GFXYTQPNNXGICT-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 5

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 -2.62

logP -0.9493

PSA 82.01

MR 36.8929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.40041

PM7_Total_Energy_ev -1956.80525

PM7_Electronic_Energy_ev -9235.33912

PM7_Dipole_Debye 10.33583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 181.22

PM7_COSMO_Volue_cubic_ang 179.98

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.136885058654044

OPENEYE_Name (2~{S})-2-azaniumyl-6-oxo-hexanoate

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

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

InChI 1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,3,5,1,6,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-3.7321,-3.4641,0;-.25,.433,0;-.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;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;

Duplicates DB02571_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	GFXYTQPNNXGICT-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	5
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	-2.62
logP	-0.9493
PSA	82.01
MR	36.8929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.40041
PM7_Total_Energy_ev	-1956.80525
PM7_Electronic_Energy_ev	-9235.33912
PM7_Dipole_Debye	10.33583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	181.22
PM7_COSMO_Volue_cubic_ang	179.98
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.136885058654044
OPENEYE_Name	(2~{S})-2-azaniumyl-6-oxo-hexanoate
SMILES	C(=O)CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,3,5,1,6,2,7,8,9,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+OOO-HHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-2.866,-1.9641,0;-3.7321,-3.4641,0;-.25,.433,0;-.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;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;
Duplicates	DB02571_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02571_p7.sdf