CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01872 (2108)

Formula C₈H₁₅NO₉S

MW 301.27

InChIKey WHCJUIFHMJFEFZ-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 -374.01754

PM7_Total_Energy_ev -4205.81783

PM7_Electronic_Energy_ev -27694.20934

PM7_Dipole_Debye 7.53435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 275.06

PM7_COSMO_Volue_cubic_ang 309.13

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.7492421392171744

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

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

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

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

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

AuxInfo 1/1/N:7,8,1,5,2,3,4,6,9,16,10,14,15,11,12,17,13,18,19/E:(14,15,16)/F:7,8,1,5,2,3,4,6,9,16,10,14,15,17,11,12,13,18,19/E:(15,16)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s6;s8;;s4;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;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.8182,4.0831,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-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;-2.9125,1.5778,0;1.4983,4.4674,0;4.7326,1.6148,0;

Duplicates DB01872;DB04492

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.sdf

Formula	C₈H₁₅NO₉S
MW	301.27
InChIKey	WHCJUIFHMJFEFZ-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	-374.01754
PM7_Total_Energy_ev	-4205.81783
PM7_Electronic_Energy_ev	-27694.20934
PM7_Dipole_Debye	7.53435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	275.06
PM7_COSMO_Volue_cubic_ang	309.13
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.7492421392171744
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)NC(=O)C
InChI	1/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/f/h9,14H
InChI_3D	1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,3,4,6,9,16,10,14,15,11,12,17,13,18,19/E:(14,15,16)/F:7,8,1,5,2,3,4,6,9,16,10,14,15,17,11,12,13,18,19/E:(15,16)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;;s5s6;s3;s6;s8;;s4;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;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.8182,4.0831,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-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;-2.9125,1.5778,0;1.4983,4.4674,0;4.7326,1.6148,0;
Duplicates	DB01872;DB04492
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01872.sdf