CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01714_p7 (1945)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey PQNASZJZHFPQLE-QBDRRAKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -1.955

PSA 81.55

MR 45.5593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.24938

PM7_Total_Energy_ev -2046.21412

PM7_Electronic_Energy_ev -11797.04194

PM7_Dipole_Debye 4.79419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.409

PM7_LUMO_Energy_ev -2.811

PM7_COSMO_Area_square_ang 199.96

PM7_COSMO_Volue_cubic_ang 212.23

PM7_Electron_Affinity_ev 2.811

PM7_Ionization_Energy_ev 13.409

PM7_Energy_Gap_ev 10.598

PM7_Global_Hardness_ev 5.299

PM7_Global_Softness_ev 0.1887148518588413

PM7_Chemical_Potential_ev -8.11

PM7_Electronigativity_ev 8.11

PM7_Back_Donation_Energy_ev -1.32475

PM7_Electrophilicity_ev 6.206086053972448

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

SMILES C(=O)(C(CCCC[NH2+]C)[NH3+])[O-]

Canonical_SMILES C[NH2+]CCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1

InChI_3D 1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+2/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;s9;/rC:;4.6962,-3.866,0;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;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.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;3.5801,-3.799,0;-1.799,-.116,0;4.0801,-2.933,0;

Duplicates DB01714_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	PQNASZJZHFPQLE-QBDRRAKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-1.955
PSA	81.55
MR	45.5593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.24938
PM7_Total_Energy_ev	-2046.21412
PM7_Electronic_Energy_ev	-11797.04194
PM7_Dipole_Debye	4.79419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.409
PM7_LUMO_Energy_ev	-2.811
PM7_COSMO_Area_square_ang	199.96
PM7_COSMO_Volue_cubic_ang	212.23
PM7_Electron_Affinity_ev	2.811
PM7_Ionization_Energy_ev	13.409
PM7_Energy_Gap_ev	10.598
PM7_Global_Hardness_ev	5.299
PM7_Global_Softness_ev	0.1887148518588413
PM7_Chemical_Potential_ev	-8.11
PM7_Electronigativity_ev	8.11
PM7_Back_Donation_Energy_ev	-1.32475
PM7_Electrophilicity_ev	6.206086053972448
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(methylammonio)hexanoate
SMILES	C(=O)(C(CCCC[NH2+]C)[NH3+])[O-]
Canonical_SMILES	C[NH2+]CCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1
InChI_3D	1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+2/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;s9;/rC:;4.6962,-3.866,0;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;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.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;3.5801,-3.799,0;-1.799,-.116,0;4.0801,-2.933,0;
Duplicates	DB01714_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p7.sdf