CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25505_p0 (7499)

Formula C₉H₁₆NO₈

MW 266.23

InChIKey BQINXKOTJQCISL-NABUDBQMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.87

logP -3.5063

PSA 181.54

MR 55.8652

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.76387

PM7_Total_Energy_ev -3872.15641

PM7_Electronic_Energy_ev -23567.80736

PM7_Dipole_Debye 22.15895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.052

PM7_LUMO_Energy_ev 3.556

PM7_COSMO_Area_square_ang 270.76

PM7_COSMO_Volue_cubic_ang 295.36

PM7_Electron_Affinity_ev -3.556

PM7_Ionization_Energy_ev 5.052

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -0.748

PM7_Electronigativity_ev 0.748

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 0.06499814126394052

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

SMILES C(=O)(C(=O)[O-])CC(C(C(C(C(CO)O)O)O)N)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)N)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)/p-1/fC9H16NO8/q-1

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)/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:34cCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHH/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;/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;-2.366,1.5981,0;-2.799,2.3481,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;

Duplicates ChEBI25505_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.sdf

Formula	C₉H₁₆NO₈
MW	266.23
InChIKey	BQINXKOTJQCISL-NABUDBQMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.87
logP	-3.5063
PSA	181.54
MR	55.8652
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.76387
PM7_Total_Energy_ev	-3872.15641
PM7_Electronic_Energy_ev	-23567.80736
PM7_Dipole_Debye	22.15895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.052
PM7_LUMO_Energy_ev	3.556
PM7_COSMO_Area_square_ang	270.76
PM7_COSMO_Volue_cubic_ang	295.36
PM7_Electron_Affinity_ev	-3.556
PM7_Ionization_Energy_ev	5.052
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-0.748
PM7_Electronigativity_ev	0.748
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	0.06499814126394052
OPENEYE_Name	(4~{S},5~{R},6~{R},7~{S},8~{R})-5-amino-4,6,7,8,9-pentahydroxy-2-oxo-nonanoate
SMILES	C(=O)(C(=O)[O-])CC(C(C(C(C(CO)O)O)O)N)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)N)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)/p-1/fC9H16NO8/q-1
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)/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:34cCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHH/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;/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;-2.366,1.5981,0;-2.799,2.3481,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;
Duplicates	ChEBI25505_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25505_p0.sdf