CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44096 (13326)

Formula C₉H₁₇NO₆

MW 235.24

InChIKey ZEVOCXOZYFLVKN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -2.0326

PSA 108.25

MR 51.9201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.63606

PM7_Total_Energy_ev -3293.39632

PM7_Electronic_Energy_ev -20946.27701

PM7_Dipole_Debye 2.49675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev 1.329

PM7_COSMO_Area_square_ang 247.85

PM7_COSMO_Volue_cubic_ang 274.54

PM7_Electron_Affinity_ev -1.329

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 11.097

PM7_Global_Hardness_ev 5.5485

PM7_Global_Softness_ev 0.18022889069117778

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.387125

PM7_Electrophilicity_ev 1.6044138280616382

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1OC)CO)O)O

Canonical_SMILES CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O

InChI 1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1

AuxInfo 1/1/N:7,8,9,1,5,2,4,3,6,10,15,11,14,13,16,12/F:m/rA:33cCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;;s5;s1s2;d1;s5s6;s3;s4;s9;s6s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;s15;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.4725,3.1448,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI44096;ChEBI60314

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.sdf

Formula	C₉H₁₇NO₆
MW	235.24
InChIKey	ZEVOCXOZYFLVKN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-2.0326
PSA	108.25
MR	51.9201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.63606
PM7_Total_Energy_ev	-3293.39632
PM7_Electronic_Energy_ev	-20946.27701
PM7_Dipole_Debye	2.49675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	1.329
PM7_COSMO_Area_square_ang	247.85
PM7_COSMO_Volue_cubic_ang	274.54
PM7_Electron_Affinity_ev	-1.329
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	11.097
PM7_Global_Hardness_ev	5.5485
PM7_Global_Softness_ev	0.18022889069117778
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.387125
PM7_Electrophilicity_ev	1.6044138280616382
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC)CO)O)O
Canonical_SMILES	CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O
InChI	1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
AuxInfo	1/1/N:7,8,9,1,5,2,4,3,6,10,15,11,14,13,16,12/F:m/rA:33cCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;;s5;s1s2;d1;s5s6;s3;s4;s9;s6s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;s15;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.4725,3.1448,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.2874,3.9103,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI44096;ChEBI60314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44096.sdf