CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02780_p7 (3049)

Formula C₄H₉NO₂S

MW 135.18

InChIKey UGPZHAXXEJECMI-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -0.9986

PSA 103.74

MR 35.0079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.55108

PM7_Total_Energy_ev -1564.87881

PM7_Electronic_Energy_ev -6876.4187

PM7_Dipole_Debye 15.53384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.943

PM7_COSMO_Area_square_ang 160.51

PM7_COSMO_Volue_cubic_ang 160.13

PM7_Electron_Affinity_ev 1.943

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 6.437

PM7_Global_Hardness_ev 3.2185

PM7_Global_Softness_ev 0.31070374398011497

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -0.804625

PM7_Electrophilicity_ev 4.138741999378593

OPENEYE_Name (3~{R})-3-azaniumyl-4-sulfanyl-butanoate

SMILES C(=O)(CC(CS)[NH3+])[O-]

Canonical_SMILES OC(=O)C[C@@H]([NH3+])CS

InChI 1/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:17cCCCCN+OO-SHHHHHHHHH/rB:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.5,-3.4641,0;-2.299,-.9821,0;

Duplicates DB02780_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	UGPZHAXXEJECMI-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-0.9986
PSA	103.74
MR	35.0079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.55108
PM7_Total_Energy_ev	-1564.87881
PM7_Electronic_Energy_ev	-6876.4187
PM7_Dipole_Debye	15.53384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.943
PM7_COSMO_Area_square_ang	160.51
PM7_COSMO_Volue_cubic_ang	160.13
PM7_Electron_Affinity_ev	1.943
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	6.437
PM7_Global_Hardness_ev	3.2185
PM7_Global_Softness_ev	0.31070374398011497
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-0.804625
PM7_Electrophilicity_ev	4.138741999378593
OPENEYE_Name	(3~{R})-3-azaniumyl-4-sulfanyl-butanoate
SMILES	C(=O)(CC(CS)[NH3+])[O-]
Canonical_SMILES	OC(=O)C[C@@H]([NH3+])CS
InChI	1/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:17cCCCCN+OO-SHHHHHHHHH/rB:s1;;s2s3;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.5,-3.4641,0;-2.299,-.9821,0;
Duplicates	DB02780_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02780_p7.sdf