CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47970_p0 (13875)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey ZZHZYDXMAKUKNS-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP -2.2147

PSA 150.31

MR 54.6266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.48771

PM7_Total_Energy_ev -3587.9462

PM7_Electronic_Energy_ev -22987.29861

PM7_Dipole_Debye 6.14342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 254.45

PM7_COSMO_Volue_cubic_ang 290.97

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 2.3652198837442375

OPENEYE_Name (2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-amino-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoic acid

SMILES C(=O)C(C(C(C(CO)O)O)OC(C(=O)O)C)N

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H](C(=O)O)C)N

InChI 1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1

AuxInfo 1/1/N:3,1,4,6,5,7,9,8,2,10,11,14,15,16,12,13,17/E:(15,16)/F:3,1,4,6,5,7,9,8,2,10,11,14,15,16,13,12,17/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3;s4;s5;s7s8;s5;d1;d2;s2;s4;s7;s9;s6s8;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;/rC:;-1.134,-3.9641,0;-1.5,-2.5981,0;2.9641,-2.866,0;-.5,-.866,0;-.634,-3.0981,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.634,-4.8301,0;-2.134,-3.9641,0;3.8301,-3.366,0;1.5981,-3.2321,0;1.7321,-1,0;-.134,-2.2321,0;-.25,.433,0;-1.25,-2.1651,0;-1.75,-3.0311,0;-1.933,-2.3481,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-.201,-3.3481,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;-2.384,-4.3971,0;4.2631,-3.116,0;1.8481,-3.6651,0;2.2321,-1,0;

Duplicates ChEBI47970_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	ZZHZYDXMAKUKNS-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	-2.2147
PSA	150.31
MR	54.6266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.48771
PM7_Total_Energy_ev	-3587.9462
PM7_Electronic_Energy_ev	-22987.29861
PM7_Dipole_Debye	6.14342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	254.45
PM7_COSMO_Volue_cubic_ang	290.97
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	2.3652198837442375
OPENEYE_Name	(2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-amino-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoic acid
SMILES	C(=O)C(C(C(C(CO)O)O)OC(C(=O)O)C)N
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H](C(=O)O)C)N
InChI	1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1
AuxInfo	1/1/N:3,1,4,6,5,7,9,8,2,10,11,14,15,16,12,13,17/E:(15,16)/F:3,1,4,6,5,7,9,8,2,10,11,14,15,16,13,12,17/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3;s4;s5;s7s8;s5;d1;d2;s2;s4;s7;s9;s6s8;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15;s16;/rC:;-1.134,-3.9641,0;-1.5,-2.5981,0;2.9641,-2.866,0;-.5,-.866,0;-.634,-3.0981,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.634,-4.8301,0;-2.134,-3.9641,0;3.8301,-3.366,0;1.5981,-3.2321,0;1.7321,-1,0;-.134,-2.2321,0;-.25,.433,0;-1.25,-2.1651,0;-1.75,-3.0311,0;-1.933,-2.3481,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-.201,-3.3481,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;-2.384,-4.3971,0;4.2631,-3.116,0;1.8481,-3.6651,0;2.2321,-1,0;
Duplicates	ChEBI47970_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p0.sdf