CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04235_p7 (4547)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey ROFNJLCLYMMXCT-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 2

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 0.71

logP -0.1283

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.90912

PM7_Total_Energy_ev -1689.19036

PM7_Electronic_Energy_ev -8377.87524

PM7_Dipole_Debye 12.27581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev 0.961

PM7_COSMO_Area_square_ang 170.34

PM7_COSMO_Volue_cubic_ang 171.14

PM7_Electron_Affinity_ev -0.961

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -3.931

PM7_Electronigativity_ev 3.931

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 1.5793909443990188

OPENEYE_Name (4~{R})-4-azaniumylhexanoate

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

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

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

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

AuxInfo 1/1/N:2,4,5,3,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;

Duplicates DB04235_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	ROFNJLCLYMMXCT-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	2
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	0.71
logP	-0.1283
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.90912
PM7_Total_Energy_ev	-1689.19036
PM7_Electronic_Energy_ev	-8377.87524
PM7_Dipole_Debye	12.27581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	0.961
PM7_COSMO_Area_square_ang	170.34
PM7_COSMO_Volue_cubic_ang	171.14
PM7_Electron_Affinity_ev	-0.961
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-3.931
PM7_Electronigativity_ev	3.931
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	1.5793909443990188
OPENEYE_Name	(4~{R})-4-azaniumylhexanoate
SMILES	C(=O)(CCC(CC)[NH3+])[O-]
Canonical_SMILES	CC[C@@H]([NH3+])CCC(=O)O
InChI	1/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,4,5,3,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;
Duplicates	DB04235_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p7.sdf