CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04419_p7 (4731)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey LRQKBLKVPFOOQJ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -0.1283

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.9368

PM7_Total_Energy_ev -1689.04507

PM7_Electronic_Energy_ev -8130.74988

PM7_Dipole_Debye 10.72501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 179.15

PM7_COSMO_Volue_cubic_ang 172.84

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.922

PM7_Global_Hardness_ev 4.961

PM7_Global_Softness_ev 0.20157226365652087

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.24025

PM7_Electrophilicity_ev 1.950332695021165

OPENEYE_Name (2~{R})-2-azaniumylhexanoate

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

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

InChI 1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB04419_p7;DB15458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	LRQKBLKVPFOOQJ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-0.1283
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.9368
PM7_Total_Energy_ev	-1689.04507
PM7_Electronic_Energy_ev	-8130.74988
PM7_Dipole_Debye	10.72501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	179.15
PM7_COSMO_Volue_cubic_ang	172.84
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.922
PM7_Global_Hardness_ev	4.961
PM7_Global_Softness_ev	0.20157226365652087
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.24025
PM7_Electrophilicity_ev	1.950332695021165
OPENEYE_Name	(2~{R})-2-azaniumylhexanoate
SMILES	C(=O)(C(CCCC)[NH3+])[O-]
Canonical_SMILES	CCCC[C@@H]([NH3+])C(=O)O
InChI	1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB04419_p7;DB15458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04419_p7.sdf