CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183932 (98677)

Formula C₈H₁₅NO₉S

MW 301.27

InChIKey RKFMAQNDSSSRTH-PCKWUPPTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP -1.9362

PSA 178.84

MR 58.8779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.05882

PM7_Total_Energy_ev -4206.04521

PM7_Electronic_Energy_ev -27870.76884

PM7_Dipole_Debye 4.26713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 270.63

PM7_COSMO_Volue_cubic_ang 311.27

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 10.118

PM7_Global_Hardness_ev 5.059

PM7_Global_Softness_ev 0.19766752322593398

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.26475

PM7_Electrophilicity_ev 2.8235842063648944

OPENEYE_Name [(1~{R},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butyl] hydrogen sulfate

SMILES C(=O)C(C(C(C(CO)O)OS(=O)(=O)O)O)NC(=O)C

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

InChI 1/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/f/h9,15H

InChI_3D 1S/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8,9,10,14,11,15,16,12,13,17,18,19/E:(15,16,17)/F:3,1,4,2,5,6,7,8,9,10,14,11,15,16,17,12,13,18,19/E:(16,17)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;;;s4;s6;s7;;s8;d12d13s17s18;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-3.7321,-2.4641,0;-2.7321,-.7321,0;-3,-5.1962,0;-1.134,-3.9641,0;-.134,-2.2321,0;-4.0981,-1.0981,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-3.5,-5.1962,0;-1.134,-4.4641,0;.299,-1.9821,0;-4.5311,-1.3481,0;

Duplicates ChEBI183932

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.sdf

Formula	C₈H₁₅NO₉S
MW	301.27
InChIKey	RKFMAQNDSSSRTH-PCKWUPPTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	-1.9362
PSA	178.84
MR	58.8779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.05882
PM7_Total_Energy_ev	-4206.04521
PM7_Electronic_Energy_ev	-27870.76884
PM7_Dipole_Debye	4.26713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	270.63
PM7_COSMO_Volue_cubic_ang	311.27
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	10.118
PM7_Global_Hardness_ev	5.059
PM7_Global_Softness_ev	0.19766752322593398
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.26475
PM7_Electrophilicity_ev	2.8235842063648944
OPENEYE_Name	[(1~{R},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butyl] hydrogen sulfate
SMILES	C(=O)C(C(C(C(CO)O)OS(=O)(=O)O)O)NC(=O)C
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O)O)NC(=O)C
InChI	1/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/f/h9,15H
InChI_3D	1S/C8H15NO9S/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)/t5-,6+,7+,8-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8,9,10,14,11,15,16,12,13,17,18,19/E:(15,16,17)/F:3,1,4,2,5,6,7,8,9,10,14,11,15,16,17,12,13,18,19/E:(16,17)/CRV:19.6/rA:34cCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;;;s4;s6;s7;;s8;d12d13s17s18;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-3.7321,-2.4641,0;-2.7321,-.7321,0;-3,-5.1962,0;-1.134,-3.9641,0;-.134,-2.2321,0;-4.0981,-1.0981,0;-2.366,-2.0981,0;-3.2321,-1.5981,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-3.5,-5.1962,0;-1.134,-4.4641,0;.299,-1.9821,0;-4.5311,-1.3481,0;
Duplicates	ChEBI183932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183932.sdf