CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20384_p0 (7218)

Formula C₆H₁₁NO₅

MW 177.16

InChIKey ONTAOGAXMOTXQW-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.48

logP -0.6757

PSA 120.85

MR 38.4068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.1805

PM7_Total_Energy_ev -2549.10706

PM7_Electronic_Energy_ev -13426.14877

PM7_Dipole_Debye 3.88098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 188.37

PM7_COSMO_Volue_cubic_ang 204.9

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 2.408563674321503

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

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

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

InChI 1/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,4,5,1,2,6,7,10,8,11,9,12/rA:23cCCCCCCNOOOOOHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s7;s7;s10;s11;s12;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;1.7321,-1,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.5179,-3.1651,0;2.2321,-1,0;

Duplicates ChEBI20384_p0;ChEBI194200_s0_p0;ChEBI194201_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.sdf

Formula	C₆H₁₁NO₅
MW	177.16
InChIKey	ONTAOGAXMOTXQW-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.48
logP	-0.6757
PSA	120.85
MR	38.4068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.1805
PM7_Total_Energy_ev	-2549.10706
PM7_Electronic_Energy_ev	-13426.14877
PM7_Dipole_Debye	3.88098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	188.37
PM7_COSMO_Volue_cubic_ang	204.9
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	2.408563674321503
OPENEYE_Name	(2~{S},4~{S})-4-amino-2-hydroxy-2-methyl-pentanedioic acid
SMILES	C(=O)(C(CC(C(=O)O)(C)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)C[C@@](C(=O)O)(O)C
InChI	1/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,4,5,1,2,6,7,10,8,11,9,12/rA:23cCCCCCCNOOOOOHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s7;s7;s10;s11;s12;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;1.7321,-1,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.5179,-3.1651,0;2.2321,-1,0;
Duplicates	ChEBI20384_p0;ChEBI194200_s0_p0;ChEBI194201_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20384_p0.sdf