CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16398_p0 (5615)

Formula C₄H₉NO₃

MW 119.12

InChIKey AYFVYJQAPQTCCC-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP -0.5206

PSA 83.55

MR 26.983

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.78707

PM7_Total_Energy_ev -1685.3498

PM7_Electronic_Energy_ev -7255.51957

PM7_Dipole_Debye 0.80361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.442

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 148.08

PM7_COSMO_Volue_cubic_ang 145.58

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 10.442

PM7_Energy_Gap_ev 10.911

PM7_Global_Hardness_ev 5.4555

PM7_Global_Softness_ev 0.18330125561360094

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.363875

PM7_Electrophilicity_ev 2.2789095637430115

OPENEYE_Name (2~{R},3~{S})-2-amino-3-hydroxy-butanoic acid

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

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

InChI 1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:2,4,3,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/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;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;

Duplicates ChEBI16398_p0;ChEBI28718_p0;ChEBI32826_p0;ChEBI38263_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	AYFVYJQAPQTCCC-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	-0.5206
PSA	83.55
MR	26.983
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.78707
PM7_Total_Energy_ev	-1685.3498
PM7_Electronic_Energy_ev	-7255.51957
PM7_Dipole_Debye	0.80361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.442
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	148.08
PM7_COSMO_Volue_cubic_ang	145.58
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	10.442
PM7_Energy_Gap_ev	10.911
PM7_Global_Hardness_ev	5.4555
PM7_Global_Softness_ev	0.18330125561360094
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.363875
PM7_Electrophilicity_ev	2.2789095637430115
OPENEYE_Name	(2~{R},3~{S})-2-amino-3-hydroxy-butanoic acid
SMILES	C(=O)(C(C(C)O)N)O
Canonical_SMILES	C[C@@H]([C@H](C(=O)O)N)O
InChI	1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
AuxInfo	1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:2,4,3,1,5,8,7,6/rA:17cCCCCNOOOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/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;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;
Duplicates	ChEBI16398_p0;ChEBI28718_p0;ChEBI32826_p0;ChEBI38263_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16398_p0.sdf