CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03109 (3391)

Formula C₈H₁₅NO₆

MW 221.21

InChIKey OVRNDRQMDRJTHS-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -2.6867

PSA 119.25

MR 47.1899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.28042

PM7_Total_Energy_ev -3143.5087

PM7_Electronic_Energy_ev -18732.6588

PM7_Dipole_Debye 1.42826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev 1.088

PM7_COSMO_Area_square_ang 234.36

PM7_COSMO_Volue_cubic_ang 249.86

PM7_Electron_Affinity_ev -1.088

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 10.922

PM7_Global_Hardness_ev 5.461

PM7_Global_Softness_ev 0.18311664530305805

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.36525

PM7_Electrophilicity_ev 1.7508816150888116

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)O)O

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

InChI 1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7+,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,15,10,13,12,14,11/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;s5s6;s3;s4;s6;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;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;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates DB03109;DB03567;DB03740

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.sdf

Formula	C₈H₁₅NO₆
MW	221.21
InChIKey	OVRNDRQMDRJTHS-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-2.6867
PSA	119.25
MR	47.1899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.28042
PM7_Total_Energy_ev	-3143.5087
PM7_Electronic_Energy_ev	-18732.6588
PM7_Dipole_Debye	1.42826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	1.088
PM7_COSMO_Area_square_ang	234.36
PM7_COSMO_Volue_cubic_ang	249.86
PM7_Electron_Affinity_ev	-1.088
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	10.922
PM7_Global_Hardness_ev	5.461
PM7_Global_Softness_ev	0.18311664530305805
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.36525
PM7_Electrophilicity_ev	1.7508816150888116
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)NC(=O)C
InChI	1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7+,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,15,10,13,12,14,11/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;s5s6;s3;s4;s6;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;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;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	DB03109;DB03567;DB03740
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03109.sdf