CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16398_p7 (5616)

Formula C₄H₉NO₃

MW 119.12

InChIKey AYFVYJQAPQTCCC-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -1.9377

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.67061

PM7_Total_Energy_ev -1684.51166

PM7_Electronic_Energy_ev -7330.59182

PM7_Dipole_Debye 10.49036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 143.64

PM7_COSMO_Volue_cubic_ang 139.89

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 9.891

PM7_Global_Hardness_ev 4.9455

PM7_Global_Softness_ev 0.20220402386007483

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.236375

PM7_Electrophilicity_ev 2.305671848144778

OPENEYE_Name (2~{R},3~{S})-2-azaniumyl-3-hydroxy-butanoate

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

Canonical_SMILES C[C@@H]([C@H](C(=O)O)[NH3+])O

InChI 1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h5H

InChI_3D 1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1

AuxInfo 1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI16398_p7;ChEBI28718_p7;ChEBI32820_p7;ChEBI32826_p7;ChEBI32827_p7;ChEBI38263_s0_p7;ChEBI57757;ChEBI57926;ChEBI58585;ChEBI58645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	AYFVYJQAPQTCCC-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-1.9377
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.67061
PM7_Total_Energy_ev	-1684.51166
PM7_Electronic_Energy_ev	-7330.59182
PM7_Dipole_Debye	10.49036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	143.64
PM7_COSMO_Volue_cubic_ang	139.89
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	9.891
PM7_Global_Hardness_ev	4.9455
PM7_Global_Softness_ev	0.20220402386007483
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.236375
PM7_Electrophilicity_ev	2.305671848144778
OPENEYE_Name	(2~{R},3~{S})-2-azaniumyl-3-hydroxy-butanoate
SMILES	C(=O)(C(C(C)O)[NH3+])[O-]
Canonical_SMILES	C[C@@H]([C@H](C(=O)O)[NH3+])O
InChI	1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h5H
InChI_3D	1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1
AuxInfo	1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI16398_p7;ChEBI28718_p7;ChEBI32820_p7;ChEBI32826_p7;ChEBI32827_p7;ChEBI38263_s0_p7;ChEBI57757;ChEBI57926;ChEBI58585;ChEBI58645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p7.sdf