CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02160_p7 (2423)

Formula C₇H₁₃NO₃S

MW 191.24

InChIKey QARMATOLSBVIJD-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

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 -1.9

logP -0.2586

PSA 107.31

MR 49.2909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.89799

PM7_Total_Energy_ev -2283.70742

PM7_Electronic_Energy_ev -11764.55494

PM7_Dipole_Debye 9.46803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 221.85

PM7_COSMO_Volue_cubic_ang 226.07

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.4825

PM7_Electronigativity_ev 5.4825

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.746454723918734

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

SMILES C(=O)(C(CSC(=O)CCC)[NH3+])[O-]

Canonical_SMILES CCCC(=O)SC[C@H]([NH3+])C(=O)O

InChI 1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/f/h8H

InChI_3D 1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,5,4,6,7,2,1,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:25cCCCCCCCN+OOO-SHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s6;s7;d1;d2;s1;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;2.0981,-1.366,0;4.6962,-2.866,0;2.9641,-1.866,0;3.8301,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;4.9462,-2.433,0;4.4462,-3.299,0;5.1292,-3.116,0;2.7141,-2.299,0;3.2141,-1.433,0;3.5801,-2.799,0;4.0801,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.sdf

Formula	C₇H₁₃NO₃S
MW	191.24
InChIKey	QARMATOLSBVIJD-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
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	-1.9
logP	-0.2586
PSA	107.31
MR	49.2909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.89799
PM7_Total_Energy_ev	-2283.70742
PM7_Electronic_Energy_ev	-11764.55494
PM7_Dipole_Debye	9.46803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	221.85
PM7_COSMO_Volue_cubic_ang	226.07
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.4825
PM7_Electronigativity_ev	5.4825
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.746454723918734
OPENEYE_Name	(2~{R})-2-azaniumyl-3-butanoylsulfanyl-propanoate
SMILES	C(=O)(C(CSC(=O)CCC)[NH3+])[O-]
Canonical_SMILES	CCCC(=O)SC[C@H]([NH3+])C(=O)O
InChI	1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/f/h8H
InChI_3D	1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,5,4,6,7,2,1,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:25cCCCCCCCN+OOO-SHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s6;s7;d1;d2;s1;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;2.0981,-1.366,0;4.6962,-2.866,0;2.9641,-1.866,0;3.8301,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;4.9462,-2.433,0;4.4462,-3.299,0;5.1292,-3.116,0;2.7141,-2.299,0;3.2141,-1.433,0;3.5801,-2.799,0;4.0801,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p7.sdf