CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17740_s0_p0_t0 (6594)

Formula C₃H₅NO₃

MW 103.08

InChIKey XMTCKNXTTXDPJX-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.07

logP -0.7025

PSA 80.39

MR 21.2142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.75953

PM7_Total_Energy_ev -1507.84007

PM7_Electronic_Energy_ev -5485.68149

PM7_Dipole_Debye 2.22861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 127.35

PM7_COSMO_Volue_cubic_ang 116.81

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -5.444

PM7_Electronigativity_ev 5.444

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 2.8172182509505705

OPENEYE_Name (2~{R})-2-amino-3-oxo-propanoic acid

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

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

InChI 1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h6H

InChI_3D 1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m1/s1

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(6,7)/F:1,3,2,4,5,7,6/rA:12cCCCNOOOHHHHH/rB:;s1s2;s3;d1;d2;s2;s1;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.75,-3.0311,0;

Duplicates ChEBI17740_s0_p0_t0;ChEBI37012_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	XMTCKNXTTXDPJX-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.07
logP	-0.7025
PSA	80.39
MR	21.2142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.75953
PM7_Total_Energy_ev	-1507.84007
PM7_Electronic_Energy_ev	-5485.68149
PM7_Dipole_Debye	2.22861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	127.35
PM7_COSMO_Volue_cubic_ang	116.81
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-5.444
PM7_Electronigativity_ev	5.444
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	2.8172182509505705
OPENEYE_Name	(2~{R})-2-amino-3-oxo-propanoic acid
SMILES	C(=O)C(C(=O)O)N
Canonical_SMILES	O=C[C@H](C(=O)O)N
InChI	1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m1/s1
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(6,7)/F:1,3,2,4,5,7,6/rA:12cCCCNOOOHHHHH/rB:;s1s2;s3;d1;d2;s2;s1;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.25,.433,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.75,-3.0311,0;
Duplicates	ChEBI17740_s0_p0_t0;ChEBI37012_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17740_s0_p0_t0.sdf