CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03362_p7 (3648)

Formula C₈H₁₉N₂O₂

MW 175.25

InChIKey XXEWFEBMSGLYBY-DKRLLRBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -2.0037

PSA 69.38

MR 50.4606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.44508

PM7_Total_Energy_ev -2195.75193

PM7_Electronic_Energy_ev -13317.46769

PM7_Dipole_Debye 6.4542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.409

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 216.8

PM7_COSMO_Volue_cubic_ang 236.76

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 12.409

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -7.858

PM7_Electronigativity_ev 7.858

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 6.7840215337288505

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

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

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

InChI 1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1

InChI_3D 1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/p+2/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;/rC:;3.3301,-4.2321,0;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;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;4.0801,-2.933,0;

Duplicates DB03362_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.sdf

Formula	C₈H₁₉N₂O₂
MW	175.25
InChIKey	XXEWFEBMSGLYBY-DKRLLRBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-2.0037
PSA	69.38
MR	50.4606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.44508
PM7_Total_Energy_ev	-2195.75193
PM7_Electronic_Energy_ev	-13317.46769
PM7_Dipole_Debye	6.4542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.409
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	216.8
PM7_COSMO_Volue_cubic_ang	236.76
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	12.409
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-7.858
PM7_Electronigativity_ev	7.858
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	6.7840215337288505
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(dimethylammonio)hexanoate
SMILES	C(=O)(C(CCCC[NH+](C)C)[NH3+])[O-]
Canonical_SMILES	C[NH+](CCCC[C@@H](C(=O)O)[NH3+])C
InChI	1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1
InChI_3D	1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/p+2/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;/rC:;3.3301,-4.2321,0;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;2.8971,-3.9821,0;3.7631,-4.4821,0;3.0801,-4.6651,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;4.0801,-2.933,0;
Duplicates	DB03362_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p7.sdf