CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m4_s0_p0 (732)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey ROHFNLRQFUQHCH-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

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 -2.26

logP 1.1447

PSA 63.32

MR 35.4352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.26652

PM7_Total_Energy_ev -1690.13647

PM7_Electronic_Energy_ev -8247.62679

PM7_Dipole_Debye 1.50933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 176.83

PM7_COSMO_Volue_cubic_ang 178.33

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 10.681

PM7_Global_Hardness_ev 5.3405

PM7_Global_Softness_ev 0.1872483849826795

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.335125

PM7_Electrophilicity_ev 2.2511293184158787

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

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

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

InChI 1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI2645_m4_s0_p0;ChEBI28225_p0;ChEBI192087_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	ROHFNLRQFUQHCH-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
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	-2.26
logP	1.1447
PSA	63.32
MR	35.4352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.26652
PM7_Total_Energy_ev	-1690.13647
PM7_Electronic_Energy_ev	-8247.62679
PM7_Dipole_Debye	1.50933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	176.83
PM7_COSMO_Volue_cubic_ang	178.33
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	10.681
PM7_Global_Hardness_ev	5.3405
PM7_Global_Softness_ev	0.1872483849826795
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.335125
PM7_Electrophilicity_ev	2.2511293184158787
OPENEYE_Name	(2~{S})-2-amino-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)N)O
Canonical_SMILES	N[C@H](C(=O)O)CC(C)C
InChI	1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:22cCCCCCCNOOHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI2645_m4_s0_p0;ChEBI28225_p0;ChEBI192087_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p0.sdf