CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28255 (8114)

Formula C₈H₁₅NO₇

MW 237.21

InChIKey ISMNOIMBJZMCCK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.7

logP -3.8717

PSA 147.32

MR 49.5807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.47794

PM7_Total_Energy_ev -3438.47238

PM7_Electronic_Energy_ev -20517.65753

PM7_Dipole_Debye 3.24275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.344

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 242.35

PM7_COSMO_Volue_cubic_ang 267.84

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 10.344

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 2.637449980537174

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

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

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

InChI 1/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/f/h9H

InChI_3D 1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1

AuxInfo 1/1/N:1,4,3,5,6,2,7,8,9,10,13,12,14,11,15,16/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;s3;s4;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;-2.2321,-.866,0;-3.0981,-.366,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-3.9641,.134,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;-3.3481,-.799,0;-2.8481,.067,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.366,.134,0;-4.3971,-.116,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;

Duplicates ChEBI28255

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.sdf

Formula	C₈H₁₅NO₇
MW	237.21
InChIKey	ISMNOIMBJZMCCK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.7
logP	-3.8717
PSA	147.32
MR	49.5807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.47794
PM7_Total_Energy_ev	-3438.47238
PM7_Electronic_Energy_ev	-20517.65753
PM7_Dipole_Debye	3.24275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.344
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	242.35
PM7_COSMO_Volue_cubic_ang	267.84
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	10.344
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	2.637449980537174
OPENEYE_Name	~{N}-[(1~{S},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]-2-hydroxy-acetamide
SMILES	C(=O)C(C(C(C(CO)O)O)O)NC(=O)CO
Canonical_SMILES	OCC(=O)N[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O
InChI	1/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/f/h9H
InChI_3D	1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1
AuxInfo	1/1/N:1,4,3,5,6,2,7,8,9,10,13,12,14,11,15,16/F:m/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;s3;s4;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;-2.2321,-.866,0;-3.0981,-.366,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-3.9641,.134,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;-3.3481,-.799,0;-2.8481,.067,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.366,.134,0;-4.3971,-.116,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;
Duplicates	ChEBI28255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28255.sdf