CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28330_p7 (8161)

Formula C₄H₉NO₄

MW 135.12

InChIKey JBNUARFQOCGDRK-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 2

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 -4.49

logP -2.9653

PSA 105.4

MR 29.4025

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.27613

PM7_Total_Energy_ev -1979.67891

PM7_Electronic_Energy_ev -8861.91351

PM7_Dipole_Debye 9.45597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 153.05

PM7_COSMO_Volue_cubic_ang 150.52

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.895

PM7_Global_Hardness_ev 4.9475

PM7_Global_Softness_ev 0.20212228398180898

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.236875

PM7_Electrophilicity_ev 2.546273900960081

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3,4-dihydroxy-butanoate

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

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

InChI 1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/f/h5H

InChI_3D 1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/p+1/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,9,6,7/E:(8,9)/F:m/E:m/rA:18cCCCCN+OO-OOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s2;s4;s2;s2;s3;s4;s5;s5;s8;s9;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI28330_p7;ChEBI60904;ChEBI168935_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.sdf

Formula	C₄H₉NO₄
MW	135.12
InChIKey	JBNUARFQOCGDRK-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	2
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	-4.49
logP	-2.9653
PSA	105.4
MR	29.4025
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.27613
PM7_Total_Energy_ev	-1979.67891
PM7_Electronic_Energy_ev	-8861.91351
PM7_Dipole_Debye	9.45597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	153.05
PM7_COSMO_Volue_cubic_ang	150.52
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.895
PM7_Global_Hardness_ev	4.9475
PM7_Global_Softness_ev	0.20212228398180898
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.236875
PM7_Electrophilicity_ev	2.546273900960081
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3,4-dihydroxy-butanoate
SMILES	C(=O)(C(C(CO)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/f/h5H
InChI_3D	1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,9,6,7/E:(8,9)/F:m/E:m/rA:18cCCCCN+OO-OOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s2;s4;s2;s2;s3;s4;s5;s5;s8;s9;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI28330_p7;ChEBI60904;ChEBI168935_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p7.sdf