CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10696_p0 (4779)

Formula C₄H₇NO₅

MW 149.1

InChIKey YYLQUHNPNCGKJQ-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -7.12

logP -1.4559

PSA 120.85

MR 28.7548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.88598

PM7_Total_Energy_ev -2249.07631

PM7_Electronic_Energy_ev -10139.29844

PM7_Dipole_Debye 1.58085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.745

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 156.64

PM7_COSMO_Volue_cubic_ang 158.66

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 10.745

PM7_Energy_Gap_ev 10.672

PM7_Global_Hardness_ev 5.336

PM7_Global_Softness_ev 0.1874062968515742

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -1.334

PM7_Electrophilicity_ev 2.741499344077961

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

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

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

InChI 1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,1,2,5,10,8,6,9,7/rA:17cCCCCNOOOOOHHHHHHH/rB:;s1;s2s3;s3;d1;d2;s1;s2;s4;s3;s4;s5;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;

Duplicates ChEBI10696_p0;ChEBI17576_p0;ChEBI48423_s0_p0;ChEBI60887_s0_p0;ChEBI60893_p0;ChEBI60897_p0;ChEBI83981_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.sdf

Formula	C₄H₇NO₅
MW	149.1
InChIKey	YYLQUHNPNCGKJQ-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-7.12
logP	-1.4559
PSA	120.85
MR	28.7548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.88598
PM7_Total_Energy_ev	-2249.07631
PM7_Electronic_Energy_ev	-10139.29844
PM7_Dipole_Debye	1.58085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.745
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	156.64
PM7_COSMO_Volue_cubic_ang	158.66
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	10.745
PM7_Energy_Gap_ev	10.672
PM7_Global_Hardness_ev	5.336
PM7_Global_Softness_ev	0.1874062968515742
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-1.334
PM7_Electrophilicity_ev	2.741499344077961
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-butanedioic acid
SMILES	C(=O)(C(C(C(=O)O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,10,6,8,7,9/E:(7,8)(9,10)/F:3,4,1,2,5,10,8,6,9,7/rA:17cCCCCNOOOOOHHHHHHH/rB:;s1;s2s3;s3;d1;d2;s1;s2;s4;s3;s4;s5;s5;s8;s9;s10;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;-.134,-2.2321,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-1.616,0;.116,-2.6651,0;
Duplicates	ChEBI10696_p0;ChEBI17576_p0;ChEBI48423_s0_p0;ChEBI60887_s0_p0;ChEBI60893_p0;ChEBI60897_p0;ChEBI83981_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10696_p0.sdf