CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25505_p7 (7500)

Formula C₉H₁₇NO₈

MW 267.24

InChIKey BQINXKOTJQCISL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.87

logP -4.9234

PSA 183.16

MR 57.1229

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.52652

PM7_Total_Energy_ev -3882.09526

PM7_Electronic_Energy_ev -24350.34526

PM7_Dipole_Debye 24.2701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.729

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 267.4

PM7_COSMO_Volue_cubic_ang 293.59

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 7.729

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 2.629591132293472

OPENEYE_Name (4~{S},5~{R},6~{R},7~{S},8~{R})-5-azaniumyl-4,6,7,8,9-pentahydroxy-2-oxo-nonanoate

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

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)[NH3+])O)O)O

InChI 1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/f/h10H

InChI_3D 1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p+1/t3-,5+,6+,7+,8+/m0/s1

AuxInfo 1/1/N:3,4,6,1,7,5,9,8,2,10,14,15,12,16,18,17,11,13/E:(17,18)/F:m/E:m/rA:35cCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s3s5;s4;s5;s7s8;s5;s2;d1;d2;s4;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;s18;s10;/rC:;-.5,-.866,0;-.5,.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-2.366,2.0981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;-.134,2.2321,0;-2.134,5.6962,0;-1.134,3.9641,0;-3.366,3.8301,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.067,2.8481,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.616,2.5311,0;-2.116,1.6651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;-2.799,1.8481,0;

Duplicates ChEBI25505_p7;ChEBI27851_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.sdf

Formula	C₉H₁₇NO₈
MW	267.24
InChIKey	BQINXKOTJQCISL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.87
logP	-4.9234
PSA	183.16
MR	57.1229
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.52652
PM7_Total_Energy_ev	-3882.09526
PM7_Electronic_Energy_ev	-24350.34526
PM7_Dipole_Debye	24.2701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.729
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	267.4
PM7_COSMO_Volue_cubic_ang	293.59
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	7.729
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	2.629591132293472
OPENEYE_Name	(4~{S},5~{R},6~{R},7~{S},8~{R})-5-azaniumyl-4,6,7,8,9-pentahydroxy-2-oxo-nonanoate
SMILES	C(=O)(C(=O)[O-])CC(C(C(C(C(CO)O)O)O)[NH3+])O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)[NH3+])O)O)O
InChI	1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/f/h10H
InChI_3D	1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p+1/t3-,5+,6+,7+,8+/m0/s1
AuxInfo	1/1/N:3,4,6,1,7,5,9,8,2,10,14,15,12,16,18,17,11,13/E:(17,18)/F:m/E:m/rA:35cCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s3s5;s4;s5;s7s8;s5;s2;d1;d2;s4;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;s18;s10;/rC:;-.5,-.866,0;-.5,.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-2.366,2.0981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;-.134,2.2321,0;-2.134,5.6962,0;-1.134,3.9641,0;-3.366,3.8301,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.067,2.8481,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.616,2.5311,0;-2.116,1.6651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;-2.799,1.8481,0;
Duplicates	ChEBI25505_p7;ChEBI27851_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p7.sdf