CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192201 (2534569)

Formula C₈H₁₅NO₅

MW 205.21

InChIKey VYLBXFHFFDLYHD-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -1.6591

PSA 99.02

MR 46.0281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.50518

PM7_Total_Energy_ev -2848.47268

PM7_Electronic_Energy_ev -16904.69434

PM7_Dipole_Debye 7.3214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 221.07

PM7_COSMO_Volue_cubic_ang 235.27

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 10.688

PM7_Global_Hardness_ev 5.344

PM7_Global_Softness_ev 0.18712574850299402

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.336

PM7_Electrophilicity_ev 1.900547249251497

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

SMILES C(=O)(C)NC1C(C(C(C(O1)C)O)O)O

Canonical_SMILES CC(=O)N[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H15NO5/c1-3-5(11)6(12)7(13)8(14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H15NO5/c1-3-5(11)6(12)7(13)8(14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5+,6+,7-,8-/m0/s1

AuxInfo 1/1/N:8,7,5,1,3,2,4,6,9,10,13,12,14,11/F:m/rA:29cCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s1s6;d1;s5s6;s2;s3;s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s14;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.092,4.6171,0;1.3883,3.9751,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5192201

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.sdf

Formula	C₈H₁₅NO₅
MW	205.21
InChIKey	VYLBXFHFFDLYHD-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-1.6591
PSA	99.02
MR	46.0281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.50518
PM7_Total_Energy_ev	-2848.47268
PM7_Electronic_Energy_ev	-16904.69434
PM7_Dipole_Debye	7.3214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	221.07
PM7_COSMO_Volue_cubic_ang	235.27
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	10.688
PM7_Global_Hardness_ev	5.344
PM7_Global_Softness_ev	0.18712574850299402
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.336
PM7_Electrophilicity_ev	1.900547249251497
OPENEYE_Name	~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(C(O1)C)O)O)O
Canonical_SMILES	CC(=O)N[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H15NO5/c1-3-5(11)6(12)7(13)8(14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H15NO5/c1-3-5(11)6(12)7(13)8(14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5+,6+,7-,8-/m0/s1
AuxInfo	1/1/N:8,7,5,1,3,2,4,6,9,10,13,12,14,11/F:m/rA:29cCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s1s6;d1;s5s6;s2;s3;s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s14;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.092,4.6171,0;1.3883,3.9751,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5192201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192201.sdf