CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32836_p0 (10408)

Formula C₃H₆NO₃

MW 104.09

InChIKey MTCFGRXMJLQNBG-OHKHEHIXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP -0.9091

PSA 83.55

MR 22.176

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.38385

PM7_Total_Energy_ev -1523.8585

PM7_Electronic_Energy_ev -5726.06892

PM7_Dipole_Debye 3.7719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.882

PM7_LUMO_Energy_ev 6.574

PM7_COSMO_Area_square_ang 127.45

PM7_COSMO_Volue_cubic_ang 118.46

PM7_Electron_Affinity_ev -6.574

PM7_Ionization_Energy_ev 4.882

PM7_Energy_Gap_ev 11.456

PM7_Global_Hardness_ev 5.728

PM7_Global_Softness_ev 0.17458100558659218

PM7_Chemical_Potential_ev 0.846

PM7_Electronigativity_ev -0.846

PM7_Back_Donation_Energy_ev -1.432

PM7_Electrophilicity_ev 0.0624752094972067

OPENEYE_Name (2~{S})-2-amino-3-hydroxy-propanoate

SMILES C(=O)(C(CO)N)[O-]

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

InChI 1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/fC3H6NO3/q-1

InChI_3D 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:m/E:m/rA:13cCCCNO-OOHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;

Duplicates ChEBI32836_p0;ChEBI32840_p0;ChEBI32845_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.sdf

Formula	C₃H₆NO₃
MW	104.09
InChIKey	MTCFGRXMJLQNBG-OHKHEHIXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	-0.9091
PSA	83.55
MR	22.176
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.38385
PM7_Total_Energy_ev	-1523.8585
PM7_Electronic_Energy_ev	-5726.06892
PM7_Dipole_Debye	3.7719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.882
PM7_LUMO_Energy_ev	6.574
PM7_COSMO_Area_square_ang	127.45
PM7_COSMO_Volue_cubic_ang	118.46
PM7_Electron_Affinity_ev	-6.574
PM7_Ionization_Energy_ev	4.882
PM7_Energy_Gap_ev	11.456
PM7_Global_Hardness_ev	5.728
PM7_Global_Softness_ev	0.17458100558659218
PM7_Chemical_Potential_ev	0.846
PM7_Electronigativity_ev	-0.846
PM7_Back_Donation_Energy_ev	-1.432
PM7_Electrophilicity_ev	0.0624752094972067
OPENEYE_Name	(2~{S})-2-amino-3-hydroxy-propanoate
SMILES	C(=O)(C(CO)N)[O-]
Canonical_SMILES	OC[C@@H](C(=O)O)N
InChI	1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/fC3H6NO3/q-1
InChI_3D	1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:m/E:m/rA:13cCCCNO-OOHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;
Duplicates	ChEBI32836_p0;ChEBI32840_p0;ChEBI32845_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32836_p0.sdf