CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05057_s0 (5331)

Formula C₈H₁₁NO₄S₂

MW 249.3

InChIKey QGFORSXNKQLDNO-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.3434

PSA 134.07

MR 58.6115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.85114

PM7_Total_Energy_ev -2852.8089

PM7_Electronic_Energy_ev -15960.00927

PM7_Dipole_Debye 2.41206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 252.47

PM7_COSMO_Volue_cubic_ang 275.45

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.1634033508377093

OPENEYE_Name 2-[2-oxo-2-[[(3~{S})-2-oxotetrahydrothiophen-3-yl]amino]ethyl]sulfanylacetic acid

SMILES C1(=O)C(CCS1)NC(=O)CSCC(=O)O

Canonical_SMILES O=C(N[C@H]1CCSC1=O)CSCC(=O)O

InChI 1/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:4,5,7,8,6,2,3,1,9,11,12,13,10,15,14/E:(11,12)/F:4,5,7,8,6,2,3,1,9,11,13,12,10,15,14/rA:26cCCCCCCCCNOOOOSSHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s3;s2s6;d1;d2;d3;s3;s1s5;s7s8;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;-1.215,-6.3061,0;;.3118,.9518,0;-1.0015,0,0;-1.526,-3.3223,0;-1.3187,-5.3115,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.3018,-6.7136,0;-2.0245,-6.8932,0;-.5007,1.5426,0;-1.4223,-4.3169,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.3635,-1.9443,0;-1.9727,-7.3905,0;

Duplicates DB05057_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.sdf

Formula	C₈H₁₁NO₄S₂
MW	249.3
InChIKey	QGFORSXNKQLDNO-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.3434
PSA	134.07
MR	58.6115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.85114
PM7_Total_Energy_ev	-2852.8089
PM7_Electronic_Energy_ev	-15960.00927
PM7_Dipole_Debye	2.41206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	252.47
PM7_COSMO_Volue_cubic_ang	275.45
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.1634033508377093
OPENEYE_Name	2-[2-oxo-2-[[(3~{S})-2-oxotetrahydrothiophen-3-yl]amino]ethyl]sulfanylacetic acid
SMILES	C1(=O)C(CCS1)NC(=O)CSCC(=O)O
Canonical_SMILES	O=C(N[C@H]1CCSC1=O)CSCC(=O)O
InChI	1/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:4,5,7,8,6,2,3,1,9,11,12,13,10,15,14/E:(11,12)/F:4,5,7,8,6,2,3,1,9,11,13,12,10,15,14/rA:26cCCCCCCCCNOOOOSSHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s3;s2s6;d1;d2;d3;s3;s1s5;s7s8;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;-1.215,-6.3061,0;;.3118,.9518,0;-1.0015,0,0;-1.526,-3.3223,0;-1.3187,-5.3115,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.3018,-6.7136,0;-2.0245,-6.8932,0;-.5007,1.5426,0;-1.4223,-4.3169,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.3635,-1.9443,0;-1.9727,-7.3905,0;
Duplicates	DB05057_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05057_s0.sdf