CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29513_p7 (8694)

Formula C₇H₁₁NO₅

MW 189.17

InChIKey WEKGHNWYEFXAQP-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -2.8636

PSA 122.47

MR 41.9475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.34722

PM7_Total_Energy_ev -2669.85418

PM7_Electronic_Energy_ev -14536.56294

PM7_Dipole_Debye 18.1639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 193.83

PM7_COSMO_Volue_cubic_ang 206.64

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.0169426383664697

OPENEYE_Name (1~{R},3~{R},4~{S})-3-azaniumyl-1,4-dihydroxy-5-oxo-cyclohexanecarboxylate

SMILES C1(=O)CC(CC(C1O)[NH3+])(C(=O)[O-])O

Canonical_SMILES O=C1C[C@](O)(C[C@H]([C@@H]1O)[NH3+])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/h8H

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)/p+1/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:m/E:m/rA:24cCCCCCCCN+OOO-OOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s6;d1;d2;s2;s5;s7;s3;s3;s4;s4;s5;s6;s8;s8;s12;s13;s8;/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;1.0742,2.4744,0;.1358,2.8202,0;2.0447,-.0811,0;-2.8327,2.7322,0;.7779,3.1165,0;

Duplicates ChEBI29513_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.sdf

Formula	C₇H₁₁NO₅
MW	189.17
InChIKey	WEKGHNWYEFXAQP-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-2.8636
PSA	122.47
MR	41.9475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.34722
PM7_Total_Energy_ev	-2669.85418
PM7_Electronic_Energy_ev	-14536.56294
PM7_Dipole_Debye	18.1639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	193.83
PM7_COSMO_Volue_cubic_ang	206.64
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.0169426383664697
OPENEYE_Name	(1~{R},3~{R},4~{S})-3-azaniumyl-1,4-dihydroxy-5-oxo-cyclohexanecarboxylate
SMILES	C1(=O)CC(CC(C1O)[NH3+])(C(=O)[O-])O
Canonical_SMILES	O=C1C[C@](O)(C[C@H]([C@@H]1O)[NH3+])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/h8H
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)/p+1/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:m/E:m/rA:24cCCCCCCCN+OOO-OOHHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;s6;d1;d2;s2;s5;s7;s3;s3;s4;s4;s5;s6;s8;s8;s12;s13;s8;/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;1.0742,2.4744,0;.1358,2.8202,0;2.0447,-.0811,0;-2.8327,2.7322,0;.7779,3.1165,0;
Duplicates	ChEBI29513_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29513_p7.sdf