CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04464 (4776)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey PYUSHNKNPOHWEZ-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.9655

PSA 91.7

MR 43.7095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.67367

PM7_Total_Energy_ev -2134.91458

PM7_Electronic_Energy_ev -10710.30569

PM7_Dipole_Debye 3.65816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 199.99

PM7_COSMO_Volue_cubic_ang 211.07

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.101722924604549

OPENEYE_Name (2~{S})-2-formamido-4-methylsulfanyl-butanoic acid

SMILES C(=O)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC=O

InChI 1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;;;s4;s2s4;s1s6;d1;d2;s2;s3s5;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-2.5,-.866,0;-1.5,-4.866,0;-1.5,-1.866,0;-1.5,-2.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-3,-1.7321,0;-3,0,0;-1.5,-3.866,0;-.25,.433,0;-2,-4.866,0;-1,-4.866,0;-1.5,-5.366,0;-1,-1.866,0;-2,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1.5,-.366,0;-.25,-1.299,0;-3.5,0,0;

Duplicates DB04464

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	PYUSHNKNPOHWEZ-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.9655
PSA	91.7
MR	43.7095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.67367
PM7_Total_Energy_ev	-2134.91458
PM7_Electronic_Energy_ev	-10710.30569
PM7_Dipole_Debye	3.65816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	199.99
PM7_COSMO_Volue_cubic_ang	211.07
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.101722924604549
OPENEYE_Name	(2~{S})-2-formamido-4-methylsulfanyl-butanoic acid
SMILES	C(=O)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC=O
InChI	1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;;;s4;s2s4;s1s6;d1;d2;s2;s3s5;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-2.5,-.866,0;-1.5,-4.866,0;-1.5,-1.866,0;-1.5,-2.866,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-3,-1.7321,0;-3,0,0;-1.5,-3.866,0;-.25,.433,0;-2,-4.866,0;-1,-4.866,0;-1.5,-5.366,0;-1,-1.866,0;-2,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1.5,-.366,0;-.25,-1.299,0;-3.5,0,0;
Duplicates	DB04464
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04464.sdf