CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17122 (6150)

Formula C₈H₁₅NO₆

MW 221.21

InChIKey MBLBDJOUHNCFQT-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -2.8441

PSA 127.09

MR 48.4189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.50641

PM7_Total_Energy_ev -3143.43572

PM7_Electronic_Energy_ev -18511.88249

PM7_Dipole_Debye 4.02539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 233.5

PM7_COSMO_Volue_cubic_ang 255.31

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 10.269

PM7_Global_Hardness_ev 5.1345

PM7_Global_Softness_ev 0.19476093095724997

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.283625

PM7_Electrophilicity_ev 2.5702508764241894

OPENEYE_Name ~{N}-[(1~{S},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]acetamide

SMILES C(=O)C(C(C(C(CO)O)O)O)NC(=O)C

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

InChI 1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/f/h9H

InChI_3D 1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8,9,10,12,11,13,14,15/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;s4;s6;s7;s8;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-3,-5.1962,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-3.5,-5.1962,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;

Duplicates ChEBI17122

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.sdf

Formula	C₈H₁₅NO₆
MW	221.21
InChIKey	MBLBDJOUHNCFQT-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-2.8441
PSA	127.09
MR	48.4189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.50641
PM7_Total_Energy_ev	-3143.43572
PM7_Electronic_Energy_ev	-18511.88249
PM7_Dipole_Debye	4.02539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	233.5
PM7_COSMO_Volue_cubic_ang	255.31
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	10.269
PM7_Global_Hardness_ev	5.1345
PM7_Global_Softness_ev	0.19476093095724997
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.283625
PM7_Electrophilicity_ev	2.5702508764241894
OPENEYE_Name	~{N}-[(1~{S},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]acetamide
SMILES	C(=O)C(C(C(C(CO)O)O)O)NC(=O)C
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C
InChI	1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/f/h9H
InChI_3D	1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8,9,10,12,11,13,14,15/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;s4;s6;s7;s8;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-3,-5.1962,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-3.5,-5.1962,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;
Duplicates	ChEBI17122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17122.sdf