CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31882_p0 (9865)

Formula C₅H₉NO₄

MW 147.13

InChIKey HOKKHZGPKSLGJE-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.57

logP -0.4754

PSA 86.63

MR 32.4943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.54026

PM7_Total_Energy_ev -2103.61983

PM7_Electronic_Energy_ev -9679.2178

PM7_Dipole_Debye 3.13083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 171.38

PM7_COSMO_Volue_cubic_ang 171.87

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 10.355

PM7_Global_Hardness_ev 5.1775

PM7_Global_Softness_ev 0.19314340898116852

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.294375

PM7_Electrophilicity_ev 2.094862988894254

OPENEYE_Name (2~{R})-2-(methylamino)butanedioic acid

SMILES C(=O)(CC(C(=O)O)NC)O

Canonical_SMILES CN[C@@H](C(=O)O)CC(=O)O

InChI 1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1;s2s4;s3s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.134,-2.2321,0;-2.7321,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-2.4821,-2.1651,0;-3.1651,-1.9821,0;-2.9821,-1.299,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.866,-.7321,0;-.25,1.299,0;.299,-3.4821,0;

Duplicates ChEBI31882_p0;ChEBI181378_s0_p0;ChEBI194970_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	HOKKHZGPKSLGJE-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.57
logP	-0.4754
PSA	86.63
MR	32.4943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.54026
PM7_Total_Energy_ev	-2103.61983
PM7_Electronic_Energy_ev	-9679.2178
PM7_Dipole_Debye	3.13083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	171.38
PM7_COSMO_Volue_cubic_ang	171.87
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	10.355
PM7_Global_Hardness_ev	5.1775
PM7_Global_Softness_ev	0.19314340898116852
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.294375
PM7_Electrophilicity_ev	2.094862988894254
OPENEYE_Name	(2~{R})-2-(methylamino)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC)O
Canonical_SMILES	CN[C@@H](C(=O)O)CC(=O)O
InChI	1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1;s2s4;s3s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.134,-2.2321,0;-2.7321,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-2.4821,-2.1651,0;-3.1651,-1.9821,0;-2.9821,-1.299,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.866,-.7321,0;-.25,1.299,0;.299,-3.4821,0;
Duplicates	ChEBI31882_p0;ChEBI181378_s0_p0;ChEBI194970_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31882_p0.sdf