CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02186 (2442)

Formula C₈H₁₅NO₉S

MW 301.27

InChIKey WJFVEEAIYIOATH-AYNCQKIQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.59

logP -1.7788

PSA 171

MR 57.6489

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.40671

PM7_Total_Energy_ev -4206.2215

PM7_Electronic_Energy_ev -26603.97539

PM7_Dipole_Debye 6.93091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.491

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 282.19

PM7_COSMO_Volue_cubic_ang 302.93

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 10.491

PM7_Energy_Gap_ev 10.237

PM7_Global_Hardness_ev 5.1185

PM7_Global_Softness_ev 0.19536973722770343

PM7_Chemical_Potential_ev -5.3725

PM7_Electronigativity_ev 5.3725

PM7_Back_Donation_Energy_ev -1.279625

PM7_Electrophilicity_ev 2.8195522369834913

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate

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

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

InChI 1/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/f/h9,14H

InChI_3D 1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,10,15,14,16,11,12,17,18,13,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,10,15,14,16,17,11,12,18,13,19/E:(15,16)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s4;s6;;s8;d11d12s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;s16;s17;/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;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.5096,5.9598,0;1.8182,4.0831,0;2.1639,5.0215,0;-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;2.1898,6.3441,0;

Duplicates DB02186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.sdf

Formula	C₈H₁₅NO₉S
MW	301.27
InChIKey	WJFVEEAIYIOATH-AYNCQKIQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.59
logP	-1.7788
PSA	171
MR	57.6489
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.40671
PM7_Total_Energy_ev	-4206.2215
PM7_Electronic_Energy_ev	-26603.97539
PM7_Dipole_Debye	6.93091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.491
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	282.19
PM7_COSMO_Volue_cubic_ang	302.93
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	10.491
PM7_Energy_Gap_ev	10.237
PM7_Global_Hardness_ev	5.1185
PM7_Global_Softness_ev	0.19536973722770343
PM7_Chemical_Potential_ev	-5.3725
PM7_Electronigativity_ev	5.3725
PM7_Back_Donation_Energy_ev	-1.279625
PM7_Electrophilicity_ev	2.8195522369834913
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	C(=O)(C)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
Canonical_SMILES	CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)O
InChI	1/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/f/h9,14H
InChI_3D	1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,10,15,14,16,11,12,17,18,13,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,10,15,14,16,17,11,12,18,13,19/E:(15,16)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s4;s6;;s8;d11d12s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s14;s15;s16;s17;/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;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.5096,5.9598,0;1.8182,4.0831,0;2.1639,5.0215,0;-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;2.1898,6.3441,0;
Duplicates	DB02186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02186.sdf