CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28187_p0 (8079)

Formula C₄H₉NO₄

MW 135.12

InChIKey ZRPDXDBGEYHEBJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.23

logP -1.5466

PSA 103.78

MR 28.1828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.21982

PM7_Total_Energy_ev -1980.26679

PM7_Electronic_Energy_ev -8876.02316

PM7_Dipole_Debye 2.36497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 155.74

PM7_COSMO_Volue_cubic_ang 155.23

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 10.907

PM7_Global_Hardness_ev 5.4535

PM7_Global_Softness_ev 0.18336847895846703

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.363375

PM7_Electrophilicity_ev 2.2333510818740256

OPENEYE_Name 2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid

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

Canonical_SMILES OCC(C(=O)O)(CO)N

InChI 1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/f/h8H

InChI_3D 1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)

AuxInfo 1/1/N:2,3,1,4,5,8,9,6,7/E:(1,2)(6,7)(8,9)/F:2,3,1,4,5,8,9,7,6/E:(1,2)(6,7)/rA:18nCCCCNOOOOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s3;s2;s2;s3;s3;s5;s5;s7;s8;s9;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.2321,.134,0;1.2321,-1.866,0;-1.116,.067,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;-2.2321,.634,0;1.2321,-2.366,0;

Duplicates ChEBI28187_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.sdf

Formula	C₄H₉NO₄
MW	135.12
InChIKey	ZRPDXDBGEYHEBJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.23
logP	-1.5466
PSA	103.78
MR	28.1828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.21982
PM7_Total_Energy_ev	-1980.26679
PM7_Electronic_Energy_ev	-8876.02316
PM7_Dipole_Debye	2.36497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	155.74
PM7_COSMO_Volue_cubic_ang	155.23
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	10.907
PM7_Global_Hardness_ev	5.4535
PM7_Global_Softness_ev	0.18336847895846703
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.363375
PM7_Electrophilicity_ev	2.2333510818740256
OPENEYE_Name	2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid
SMILES	C(=O)(C(CO)(CO)N)O
Canonical_SMILES	OCC(C(=O)O)(CO)N
InChI	1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/f/h8H
InChI_3D	1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)
AuxInfo	1/1/N:2,3,1,4,5,8,9,6,7/E:(1,2)(6,7)(8,9)/F:2,3,1,4,5,8,9,7,6/E:(1,2)(6,7)/rA:18nCCCCNOOOOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s3;s2;s2;s3;s3;s5;s5;s7;s8;s9;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.2321,.134,0;1.2321,-1.866,0;-1.116,.067,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;-2.2321,.634,0;1.2321,-2.366,0;
Duplicates	ChEBI28187_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p0.sdf