CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02335_p0 (2600)

Formula C₃H₆N₂S

MW 102.15

InChIKey REGFWZVTTFGQOJ-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.1838

PSA 63.68

MR 31.7304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.42037

PM7_Total_Energy_ev -998.3089

PM7_Electronic_Energy_ev -3907.90643

PM7_Dipole_Debye 1.59094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 126.84

PM7_COSMO_Volue_cubic_ang 117.15

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.9026623667116067

OPENEYE_Name 4,5-dihydrothiazol-2-amine

SMILES C1(=NCCS1)N

Canonical_SMILES NC1=NCCS1

InChI 1/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/f/h4H2

InChI_3D 1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)

AuxInfo 1/1/N:2,3,1,5,4,6/F:m/rA:12nCCCNNSHHHHHH/rB:;s2;d1s2;s1;s1s3;s2;s2;s3;s3;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB02335_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.sdf

Formula	C₃H₆N₂S
MW	102.15
InChIKey	REGFWZVTTFGQOJ-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.1838
PSA	63.68
MR	31.7304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.42037
PM7_Total_Energy_ev	-998.3089
PM7_Electronic_Energy_ev	-3907.90643
PM7_Dipole_Debye	1.59094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	126.84
PM7_COSMO_Volue_cubic_ang	117.15
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.9026623667116067
OPENEYE_Name	4,5-dihydrothiazol-2-amine
SMILES	C1(=NCCS1)N
Canonical_SMILES	NC1=NCCS1
InChI	1/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/f/h4H2
InChI_3D	1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
AuxInfo	1/1/N:2,3,1,5,4,6/F:m/rA:12nCCCNNSHHHHHH/rB:;s2;d1s2;s1;s1s3;s2;s2;s3;s3;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB02335_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02335_p0.sdf