CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14480 (11883)

Formula C₅H₁₀N₂O₂S

MW 162.21

InChIKey UJCHIZDEQZMODR-KOOMONESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.0026

PSA 110.99

MR 39.9871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.34341

PM7_Total_Energy_ev -1890.0588

PM7_Electronic_Energy_ev -9238.96838

PM7_Dipole_Debye 3.25063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 187.2

PM7_COSMO_Volue_cubic_ang 189.52

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.960730496661591

OPENEYE_Name (2~{R})-2-acetamido-3-sulfanyl-propanamide

SMILES C(=O)(C)NC(C(=O)N)CS

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

InChI 1/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/f/h7H,6H2

InChI_3D 1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/F:m/rA:20cCCCCCNNOOSHHHHHHHHHH/rB:;s1;;s2s4;s2;s1s5;d1;d2;s4;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.866,1.2321,0;0,1.7321,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-.433,3.4821,0;-1.299,3.4821,0;-1,.866,0;2.1651,.9821,0;

Duplicates DB14480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.sdf

Formula	C₅H₁₀N₂O₂S
MW	162.21
InChIKey	UJCHIZDEQZMODR-KOOMONESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.0026
PSA	110.99
MR	39.9871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.34341
PM7_Total_Energy_ev	-1890.0588
PM7_Electronic_Energy_ev	-9238.96838
PM7_Dipole_Debye	3.25063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	187.2
PM7_COSMO_Volue_cubic_ang	189.52
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.960730496661591
OPENEYE_Name	(2~{R})-2-acetamido-3-sulfanyl-propanamide
SMILES	C(=O)(C)NC(C(=O)N)CS
Canonical_SMILES	SC[C@@H](C(=O)N)NC(=O)C
InChI	1/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/f/h7H,6H2
InChI_3D	1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/F:m/rA:20cCCCCCNNOOSHHHHHHHHHH/rB:;s1;;s2s4;s2;s1s5;d1;d2;s4;s3;s3;s3;s4;s4;s5;s6;s6;s7;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.866,1.2321,0;0,1.7321,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-.433,3.4821,0;-1.299,3.4821,0;-1,.866,0;2.1651,.9821,0;
Duplicates	DB14480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14480.sdf