CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47970_p7 (13876)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey ZZHZYDXMAKUKNS-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP -3.6318

PSA 151.93

MR 55.8843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.9548

PM7_Total_Energy_ev -3586.64313

PM7_Electronic_Energy_ev -23481.48439

PM7_Dipole_Debye 11.25761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 246.13

PM7_COSMO_Volue_cubic_ang 289.34

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 2.699377276224673

OPENEYE_Name (2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-azaniumyl-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoate

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

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

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/h10H

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)/p+1/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:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/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;s14;s15;s16;s10;/rC:;-2.866,-2.9641,0;-3.2321,-1.5981,0;-3.9641,1.134,0;-.5,-.866,0;-2.366,-2.0981,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-2.366,-3.8301,0;-3.866,-2.9641,0;-4.8301,1.634,0;-3.5981,-.2321,0;-1.7321,1,0;-1.866,-1.2321,0;-.25,.433,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-3.4821,-2.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-1.933,-2.3481,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.8301,2.134,0;-4.0981,-.2321,0;-1.9821,1.433,0;.799,-1.616,0;

Duplicates ChEBI47970_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	ZZHZYDXMAKUKNS-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	-3.6318
PSA	151.93
MR	55.8843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.9548
PM7_Total_Energy_ev	-3586.64313
PM7_Electronic_Energy_ev	-23481.48439
PM7_Dipole_Debye	11.25761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	246.13
PM7_COSMO_Volue_cubic_ang	289.34
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	2.699377276224673
OPENEYE_Name	(2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-azaniumyl-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoate
SMILES	C(=O)C(C(C(C(CO)O)O)OC(C(=O)[O-])C)[NH3+]
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H](C(=O)O)C)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/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;s14;s15;s16;s10;/rC:;-2.866,-2.9641,0;-3.2321,-1.5981,0;-3.9641,1.134,0;-.5,-.866,0;-2.366,-2.0981,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-2.366,-3.8301,0;-3.866,-2.9641,0;-4.8301,1.634,0;-3.5981,-.2321,0;-1.7321,1,0;-1.866,-1.2321,0;-.25,.433,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-3.4821,-2.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-1.933,-2.3481,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.8301,2.134,0;-4.0981,-.2321,0;-1.9821,1.433,0;.799,-1.616,0;
Duplicates	ChEBI47970_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47970_p7.sdf