CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02039_p0 (2293)

Formula C₅H₉NO₃S

MW 163.19

InChIKey XCIRMLHOFVDUDP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP 0.3783

PSA 105.69

MR 38.4192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.06042

PM7_Total_Energy_ev -1985.01102

PM7_Electronic_Energy_ev -9035.14997

PM7_Dipole_Debye 1.50258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 184.86

PM7_COSMO_Volue_cubic_ang 185.59

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 3.2833118442527396

OPENEYE_Name (2~{R})-3-acetylsulfanyl-2-amino-propanoic acid

SMILES C(=O)(C(CSC(=O)C)N)O

Canonical_SMILES CC(=O)SC[C@@H](C(=O)O)N

InChI 1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,2,5,1,6,8,7,9,10/E:(8,9)/F:3,4,2,5,1,6,8,9,7,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;s2;;s1s4;s5;d1;d2;s1;s2s4;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-2.5,-2.5981,0;-3,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-3,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB02039_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.sdf

Formula	C₅H₉NO₃S
MW	163.19
InChIKey	XCIRMLHOFVDUDP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	0.3783
PSA	105.69
MR	38.4192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.06042
PM7_Total_Energy_ev	-1985.01102
PM7_Electronic_Energy_ev	-9035.14997
PM7_Dipole_Debye	1.50258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	184.86
PM7_COSMO_Volue_cubic_ang	185.59
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	3.2833118442527396
OPENEYE_Name	(2~{R})-3-acetylsulfanyl-2-amino-propanoic acid
SMILES	C(=O)(C(CSC(=O)C)N)O
Canonical_SMILES	CC(=O)SC[C@@H](C(=O)O)N
InChI	1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,2,5,1,6,8,7,9,10/E:(8,9)/F:3,4,2,5,1,6,8,9,7,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;s2;;s1s4;s5;d1;d2;s1;s2s4;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-2.5,-2.5981,0;-3,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-3,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB02039_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02039_p0.sdf