CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28187_p7 (8080)

Formula C₄H₉NO₄

MW 135.12

InChIKey ZRPDXDBGEYHEBJ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.86

logP -2.9637

PSA 105.4

MR 29.4405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.99899

PM7_Total_Energy_ev -1979.68932

PM7_Electronic_Energy_ev -8911.30564

PM7_Dipole_Debye 9.37667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 152.94

PM7_COSMO_Volue_cubic_ang 150.38

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.959

PM7_Global_Hardness_ev 4.9795

PM7_Global_Softness_ev 0.2008233758409479

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.244875

PM7_Electrophilicity_ev 2.012155060749071

OPENEYE_Name 2-azaniumyl-3-hydroxy-2-(hydroxymethyl)propanoate

SMILES C(=O)(C(CO)(CO)[NH3+])[O-]

Canonical_SMILES OCC(C(=O)O)(CO)[NH3+]

InChI 1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/f/h5H

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

AuxInfo 1/1/N:2,3,1,4,5,8,9,6,7/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:18nCCCCN+OO-OOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s3;s2;s2;s3;s3;s5;s5;s8;s9;s5;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2321,.634,0;1.2321,-2.366,0;-1.25,-2.1651,0;

Duplicates ChEBI28187_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.sdf

Formula	C₄H₉NO₄
MW	135.12
InChIKey	ZRPDXDBGEYHEBJ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.86
logP	-2.9637
PSA	105.4
MR	29.4405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.99899
PM7_Total_Energy_ev	-1979.68932
PM7_Electronic_Energy_ev	-8911.30564
PM7_Dipole_Debye	9.37667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	152.94
PM7_COSMO_Volue_cubic_ang	150.38
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.959
PM7_Global_Hardness_ev	4.9795
PM7_Global_Softness_ev	0.2008233758409479
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.244875
PM7_Electrophilicity_ev	2.012155060749071
OPENEYE_Name	2-azaniumyl-3-hydroxy-2-(hydroxymethyl)propanoate
SMILES	C(=O)(C(CO)(CO)[NH3+])[O-]
Canonical_SMILES	OCC(C(=O)O)(CO)[NH3+]
InChI	1/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/f/h5H
InChI_3D	1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)/p+1
AuxInfo	1/1/N:2,3,1,4,5,8,9,6,7/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:18nCCCCN+OO-OOHHHHHHHHH/rB:;;s1s2s3;s4;d1;s1;s2;s3;s2;s2;s3;s3;s5;s5;s8;s9;s5;/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;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2321,.634,0;1.2321,-2.366,0;-1.25,-2.1651,0;
Duplicates	ChEBI28187_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28187_p7.sdf