CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03275_p7 (3554)

Formula C₃H₉N₂OS

MW 121.18

InChIKey YEDNBEGNKOANMB-YQIJZWDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -1.2877

PSA 109.53

MR 31.3365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.83765

PM7_Total_Energy_ev -1328.11185

PM7_Electronic_Energy_ev -5709.47047

PM7_Dipole_Debye 6.3725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.978

PM7_LUMO_Energy_ev -4.622

PM7_COSMO_Area_square_ang 149.5

PM7_COSMO_Volue_cubic_ang 145.13

PM7_Electron_Affinity_ev 4.622

PM7_Ionization_Energy_ev 12.978

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -8.8

PM7_Electronigativity_ev 8.8

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 9.267592149353758

OPENEYE_Name [(1~{R})-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]ammonium

SMILES C(=O)(C(CS)[NH3+])N

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

InChI 1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/p+1/fC3H9N2OS/h4H,5H2/q+1

InChI_3D 1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7/F:m/rA:16cCCCNN+OSHHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s7;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates DB03275_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.sdf

Formula	C₃H₉N₂OS
MW	121.18
InChIKey	YEDNBEGNKOANMB-YQIJZWDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-1.2877
PSA	109.53
MR	31.3365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.83765
PM7_Total_Energy_ev	-1328.11185
PM7_Electronic_Energy_ev	-5709.47047
PM7_Dipole_Debye	6.3725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.978
PM7_LUMO_Energy_ev	-4.622
PM7_COSMO_Area_square_ang	149.5
PM7_COSMO_Volue_cubic_ang	145.13
PM7_Electron_Affinity_ev	4.622
PM7_Ionization_Energy_ev	12.978
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-8.8
PM7_Electronigativity_ev	8.8
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	9.267592149353758
OPENEYE_Name	[(1~{R})-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]ammonium
SMILES	C(=O)(C(CS)[NH3+])N
Canonical_SMILES	NC(=O)[C@@H]([NH3+])CS
InChI	1/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/p+1/fC3H9N2OS/h4H,5H2/q+1
InChI_3D	1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7/F:m/rA:16cCCCNN+OSHHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s7;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	DB03275_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03275_p7.sdf