CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01423_s0 (1600)

Formula C₁₀H₁₁NO₄S₂

MW 273.32

InChIKey JNYSEDHQJCOWQU-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

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 0.57

logP 1.6017

PSA 137.01

MR 66.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.20127

PM7_Total_Energy_ev -3098.11369

PM7_Electronic_Energy_ev -18906.79617

PM7_Dipole_Debye 2.83502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 261.73

PM7_COSMO_Volue_cubic_ang 297.45

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.457622877122877

OPENEYE_Name 2-[[(2~{R})-2-(thiophene-2-carbonylsulfanyl)propanoyl]amino]acetic acid

SMILES c1cc(sc1)C(=O)SC(C(=O)NCC(=O)O)C

Canonical_SMILES OC(=O)CNC(=O)[C@H](SC(=O)c1cccs1)C

InChI 1/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m1/s1

AuxInfo 1/1/N:8,1,2,3,9,10,4,7,6,5,11,14,15,13,12,16,17/E:(12,13)/F:8,1,2,3,9,10,4,7,6,5,11,15,14,13,12,16,17/rA:28cCCCCCCCCCCNOOOOSSHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s7;s6s8;s6s9;d5;d6;d7;s7;s3s4;s5s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;7.0222,2.7979,0;3.1179,3.4965,0;6.0707,2.4902,0;3.4256,2.545,0;5.1193,2.1825,0;3.007,.5893,0;4.5863,3.8306,0;7.2315,3.7758,0;7.7644,2.1277,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5936,3.6504,0;2.6421,3.3427,0;2.964,3.9723,0;5.9169,2.966,0;6.2246,2.0145,0;3.5794,2.0693,0;5.0146,1.6936,0;8.2402,2.2816,0;

Duplicates DB01423_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.sdf

Formula	C₁₀H₁₁NO₄S₂
MW	273.32
InChIKey	JNYSEDHQJCOWQU-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
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	0.57
logP	1.6017
PSA	137.01
MR	66.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.20127
PM7_Total_Energy_ev	-3098.11369
PM7_Electronic_Energy_ev	-18906.79617
PM7_Dipole_Debye	2.83502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	261.73
PM7_COSMO_Volue_cubic_ang	297.45
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.457622877122877
OPENEYE_Name	2-[[(2~{R})-2-(thiophene-2-carbonylsulfanyl)propanoyl]amino]acetic acid
SMILES	c1cc(sc1)C(=O)SC(C(=O)NCC(=O)O)C
Canonical_SMILES	OC(=O)CNC(=O)[C@H](SC(=O)c1cccs1)C
InChI	1/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m1/s1
AuxInfo	1/1/N:8,1,2,3,9,10,4,7,6,5,11,14,15,13,12,16,17/E:(12,13)/F:8,1,2,3,9,10,4,7,6,5,11,15,14,13,12,16,17/rA:28cCCCCCCCCCCNOOOOSSHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s7;s6s8;s6s9;d5;d6;d7;s7;s3s4;s5s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;7.0222,2.7979,0;3.1179,3.4965,0;6.0707,2.4902,0;3.4256,2.545,0;5.1193,2.1825,0;3.007,.5893,0;4.5863,3.8306,0;7.2315,3.7758,0;7.7644,2.1277,0;.5008,1.5426,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5936,3.6504,0;2.6421,3.3427,0;2.964,3.9723,0;5.9169,2.966,0;6.2246,2.0145,0;3.5794,2.0693,0;5.0146,1.6936,0;8.2402,2.2816,0;
Duplicates	DB01423_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01423_s0.sdf