CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20440_s0_p0 (7228)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey KRKRAOXTGDJWNI-PSPNOWEWNA-N

Entry_Date 2023-11-01

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 -4.06

logP 0.2094

PSA 100.62

MR 37.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.89759

PM7_Total_Energy_ev -2253.88618

PM7_Electronic_Energy_ev -11099.00935

PM7_Dipole_Debye 1.20469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 187.13

PM7_COSMO_Volue_cubic_ang 193.75

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 2.308234729981378

OPENEYE_Name (2~{S},4~{R})-2-amino-4-methyl-pentanedioic acid

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

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

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

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.2679,-2.7321,0;-.5,.866,0;1.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;-.25,1.299,0;.9821,-4.0311,0;

Duplicates ChEBI20440_s0_p0;ChEBI176455_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	KRKRAOXTGDJWNI-PSPNOWEWNA-N
Entry_Date	2023-11-01
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	-4.06
logP	0.2094
PSA	100.62
MR	37.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.89759
PM7_Total_Energy_ev	-2253.88618
PM7_Electronic_Energy_ev	-11099.00935
PM7_Dipole_Debye	1.20469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	187.13
PM7_COSMO_Volue_cubic_ang	193.75
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	2.308234729981378
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-methyl-pentanedioic acid
SMILES	C(=O)(C(C)CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@@H](C[C@@H](C(=O)O)N)C
InChI	1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.2679,-2.7321,0;-.5,.866,0;1.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;-.25,1.299,0;.9821,-4.0311,0;
Duplicates	ChEBI20440_s0_p0;ChEBI176455_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20440_s0_p0.sdf