CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29513_p0 (8693)

Formula C₇H₁₁NO₅

MW 189.17

InChIKey WEKGHNWYEFXAQP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP -1.4465

PSA 120.85

MR 40.6898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.50948

PM7_Total_Energy_ev -2671.58811

PM7_Electronic_Energy_ev -14463.57798

PM7_Dipole_Debye 4.19585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 196.03

PM7_COSMO_Volue_cubic_ang 209.5

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 9.957

PM7_Global_Hardness_ev 4.9785

PM7_Global_Softness_ev 0.2008637139700713

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.244625

PM7_Electrophilicity_ev 2.67976200160691

OPENEYE_Name (1~{R},3~{R},4~{S})-3-amino-1,4-dihydroxy-5-oxo-cyclohexanecarboxylic acid

SMILES C1(=O)CC(CC(C1O)N)(C(=O)O)O

Canonical_SMILES N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O

InChI 1/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1

AuxInfo 1/1/N:4,3,6,1,5,2,7,8,9,12,10,11,13/E:(11,12)/F:4,3,6,1,5,2,7,8,9,12,11,10,13/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s6;d1;d2;s2;s5;s7;s3;s3;s4;s4;s5;s6;s8;s8;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;.605,2.6473,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;1.0977,2.7322,0;.2851,3.0316,0;-4.2902,-.3302,0;2.0447,-.0811,0;-2.8327,2.7322,0;

Duplicates ChEBI29513_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.sdf

Formula	C₇H₁₁NO₅
MW	189.17
InChIKey	WEKGHNWYEFXAQP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	-1.4465
PSA	120.85
MR	40.6898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.50948
PM7_Total_Energy_ev	-2671.58811
PM7_Electronic_Energy_ev	-14463.57798
PM7_Dipole_Debye	4.19585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	196.03
PM7_COSMO_Volue_cubic_ang	209.5
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	9.957
PM7_Global_Hardness_ev	4.9785
PM7_Global_Softness_ev	0.2008637139700713
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.244625
PM7_Electrophilicity_ev	2.67976200160691
OPENEYE_Name	(1~{R},3~{R},4~{S})-3-amino-1,4-dihydroxy-5-oxo-cyclohexanecarboxylic acid
SMILES	C1(=O)CC(CC(C1O)N)(C(=O)O)O
Canonical_SMILES	N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1
AuxInfo	1/1/N:4,3,6,1,5,2,7,8,9,12,10,11,13/E:(11,12)/F:4,3,6,1,5,2,7,8,9,12,11,10,13/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s6;d1;d2;s2;s5;s7;s3;s3;s4;s4;s5;s6;s8;s8;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;.605,2.6473,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;1.0977,2.7322,0;.2851,3.0316,0;-4.2902,-.3302,0;2.0447,-.0811,0;-2.8327,2.7322,0;
Duplicates	ChEBI29513_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p0.sdf