CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04235_p0 (4546)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey ROFNJLCLYMMXCT-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 1.2888

PSA 63.32

MR 35.4352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.89208

PM7_Total_Energy_ev -1690.15959

PM7_Electronic_Energy_ev -8308.58909

PM7_Dipole_Debye 3.81943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 172.02

PM7_COSMO_Volue_cubic_ang 176.58

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 10.439

PM7_Global_Hardness_ev 5.2195

PM7_Global_Softness_ev 0.1915892326851231

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.304875

PM7_Electrophilicity_ev 1.92134900373599

OPENEYE_Name (4~{R})-4-aminohexanoic acid

SMILES C(=O)(CCC(CC)N)O

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

InChI 1/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,4,5,3,6,1,7,8,9/E:(8,9)/F:2,4,5,3,6,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/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;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;

Duplicates DB04235_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	ROFNJLCLYMMXCT-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	1.2888
PSA	63.32
MR	35.4352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.89208
PM7_Total_Energy_ev	-1690.15959
PM7_Electronic_Energy_ev	-8308.58909
PM7_Dipole_Debye	3.81943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	172.02
PM7_COSMO_Volue_cubic_ang	176.58
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	10.439
PM7_Global_Hardness_ev	5.2195
PM7_Global_Softness_ev	0.1915892326851231
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.304875
PM7_Electrophilicity_ev	1.92134900373599
OPENEYE_Name	(4~{R})-4-aminohexanoic acid
SMILES	C(=O)(CCC(CC)N)O
Canonical_SMILES	CC[C@H](CCC(=O)O)N
InChI	1/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:2,4,5,3,6,1,7,8,9/E:(8,9)/F:2,4,5,3,6,1,7,9,8/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/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;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;
Duplicates	DB04235_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04235_p0.sdf