CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01898_p0 (2133)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey FHJNAFIJPFGZRI-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.23

logP 0.2094

PSA 100.62

MR 37.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.11131

PM7_Total_Energy_ev -2253.93782

PM7_Electronic_Energy_ev -11101.45031

PM7_Dipole_Debye 0.87017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 186.9

PM7_COSMO_Volue_cubic_ang 192.87

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 10.712

PM7_Global_Hardness_ev 5.356

PM7_Global_Softness_ev 0.18670649738610903

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.339

PM7_Electrophilicity_ev 2.474038834951456

OPENEYE_Name (2~{S},3~{S})-2-amino-3-methyl-pentanedioic acid

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

Canonical_SMILES OC(=O)C[C@@H]([C@@H](C(=O)O)N)C

InChI 1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1

AuxInfo 1/1/N:3,4,6,1,5,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,6,1,5,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-.201,-4.3481,0;

Duplicates DB01898_p0;DB03810_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	FHJNAFIJPFGZRI-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.23
logP	0.2094
PSA	100.62
MR	37.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.11131
PM7_Total_Energy_ev	-2253.93782
PM7_Electronic_Energy_ev	-11101.45031
PM7_Dipole_Debye	0.87017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	186.9
PM7_COSMO_Volue_cubic_ang	192.87
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	10.712
PM7_Global_Hardness_ev	5.356
PM7_Global_Softness_ev	0.18670649738610903
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.339
PM7_Electrophilicity_ev	2.474038834951456
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-pentanedioic acid
SMILES	C(=O)(CC(C)C(C(=O)O)N)O
Canonical_SMILES	OC(=O)C[C@@H]([C@@H](C(=O)O)N)C
InChI	1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1
AuxInfo	1/1/N:3,4,6,1,5,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,6,1,5,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;-.634,-3.0981,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-.201,-4.3481,0;
Duplicates	DB01898_p0;DB03810_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p0.sdf