CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02978_p0 (3263)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey ZAYJDMWJYCTABM-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.94

logP 0.1155

PSA 83.55

MR 36.597

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.01332

PM7_Total_Energy_ev -1985.23713

PM7_Electronic_Energy_ev -10077.85658

PM7_Dipole_Debye 1.41648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 179.99

PM7_COSMO_Volue_cubic_ang 185.8

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 10.623

PM7_Global_Hardness_ev 5.3115

PM7_Global_Softness_ev 0.18827073331450625

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.327875

PM7_Electrophilicity_ev 2.5361282359032287

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-4-methyl-pentanoic acid

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

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

InChI 1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,1,7,10,8,9/E:(1,2)(9,10)/F:2,3,5,4,6,1,7,10,9,8/E:(1,2)/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s1;s2s3;s4s5;s4;d1;s1;s6;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s7;s9;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates DB02978_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	ZAYJDMWJYCTABM-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.94
logP	0.1155
PSA	83.55
MR	36.597
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.01332
PM7_Total_Energy_ev	-1985.23713
PM7_Electronic_Energy_ev	-10077.85658
PM7_Dipole_Debye	1.41648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	179.99
PM7_COSMO_Volue_cubic_ang	185.8
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	10.623
PM7_Global_Hardness_ev	5.3115
PM7_Global_Softness_ev	0.18827073331450625
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.327875
PM7_Electrophilicity_ev	2.5361282359032287
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-4-methyl-pentanoic acid
SMILES	C(=O)(C(C(C(C)C)O)N)O
Canonical_SMILES	CC([C@@H]([C@@H](C(=O)O)N)O)C
InChI	1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,1,7,10,8,9/E:(1,2)(9,10)/F:2,3,5,4,6,1,7,10,9,8/E:(1,2)/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s1;s2s3;s4s5;s4;d1;s1;s6;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s7;s9;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	DB02978_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p0.sdf