CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03858_p7 (4151)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey BYMSHHJFWDLNBG-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP -0.9963

PSA 107.31

MR 44.4839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.49933

PM7_Total_Energy_ev -2133.91147

PM7_Electronic_Energy_ev -10635.51624

PM7_Dipole_Debye 7.21591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 198.43

PM7_COSMO_Volue_cubic_ang 205.01

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 3.023540900735294

OPENEYE_Name (2~{R})-3-acetonylsulfanyl-2-azaniumyl-propanoate

SMILES C(=O)(C)CSCC(C(=O)[O-])[NH3+]

Canonical_SMILES CC(=O)CSC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-SHHHHHHHHHHH/rB:;s1;s1;;s2s5;s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1.134,3.9641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-.2679,3.4641,0;-1.134,4.9641,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;

Duplicates DB03858_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	BYMSHHJFWDLNBG-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	-0.9963
PSA	107.31
MR	44.4839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.49933
PM7_Total_Energy_ev	-2133.91147
PM7_Electronic_Energy_ev	-10635.51624
PM7_Dipole_Debye	7.21591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	198.43
PM7_COSMO_Volue_cubic_ang	205.01
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	3.023540900735294
OPENEYE_Name	(2~{R})-3-acetonylsulfanyl-2-azaniumyl-propanoate
SMILES	C(=O)(C)CSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)CSC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-SHHHHHHHHHHH/rB:;s1;s1;;s2s5;s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-1.134,3.9641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-.2679,3.4641,0;-1.134,4.9641,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;
Duplicates	DB03858_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p7.sdf