CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27851_p0 (7873)

Formula C₉H₁₇NO₈

MW 267.24

InChIKey BQINXKOTJQCISL-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.58

logP -3.5063

PSA 181.54

MR 55.8652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.35906

PM7_Total_Energy_ev -3883.54626

PM7_Electronic_Energy_ev -24075.26247

PM7_Dipole_Debye 1.69622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 273.31

PM7_COSMO_Volue_cubic_ang 301.14

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -5.5595

PM7_Electronigativity_ev 5.5595

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 3.443025537484683

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

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)/f/h17H

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:3,4,6,1,7,5,9,8,2,10,14,15,11,16,18,17,12,13/E:(17,18)/F:3,4,6,1,7,5,9,8,2,10,14,15,11,16,18,17,13,12/rA:35cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s3s5;s4;s5;s7s8;s5;d1;d2;s2;s4;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s13;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;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;

Duplicates ChEBI27851_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.sdf

Formula	C₉H₁₇NO₈
MW	267.24
InChIKey	BQINXKOTJQCISL-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.58
logP	-3.5063
PSA	181.54
MR	55.8652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.35906
PM7_Total_Energy_ev	-3883.54626
PM7_Electronic_Energy_ev	-24075.26247
PM7_Dipole_Debye	1.69622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	273.31
PM7_COSMO_Volue_cubic_ang	301.14
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-5.5595
PM7_Electronigativity_ev	5.5595
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	3.443025537484683
OPENEYE_Name	(4~{S},5~{R},6~{R},7~{S},8~{R})-5-amino-4,6,7,8,9-pentahydroxy-2-oxo-nonanoic acid
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)/f/h17H
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:3,4,6,1,7,5,9,8,2,10,14,15,11,16,18,17,12,13/E:(17,18)/F:3,4,6,1,7,5,9,8,2,10,14,15,11,16,18,17,13,12/rA:35cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s3s5;s4;s5;s7s8;s5;d1;d2;s2;s4;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s13;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;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;
Duplicates	ChEBI27851_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27851_p0.sdf