CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02234_s0_p0 (2490)

Formula C₃H₈N₂S

MW 104.17

InChIKey VFIZBHJTOHUOEK-RERMXVSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.433

PSA 75.17

MR 30.4241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.36025

PM7_Total_Energy_ev -1025.21839

PM7_Electronic_Energy_ev -4064.87345

PM7_Dipole_Debye 3.32586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 140.91

PM7_COSMO_Volue_cubic_ang 131.55

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.8608437019969277

OPENEYE_Name 2-ethylisothiourea

SMILES C(=N)(N)SCC

Canonical_SMILES CCSC(=N)N

InChI 1/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)/f/h4H,5H2

InChI_3D 1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:m/rA:14nCCCNNSHHHHHHHH/rB:;s2;w1;s1;s1s3;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;

Duplicates DB02234_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.sdf

Formula	C₃H₈N₂S
MW	104.17
InChIKey	VFIZBHJTOHUOEK-RERMXVSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.433
PSA	75.17
MR	30.4241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.36025
PM7_Total_Energy_ev	-1025.21839
PM7_Electronic_Energy_ev	-4064.87345
PM7_Dipole_Debye	3.32586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	140.91
PM7_COSMO_Volue_cubic_ang	131.55
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.8608437019969277
OPENEYE_Name	2-ethylisothiourea
SMILES	C(=N)(N)SCC
Canonical_SMILES	CCSC(=N)N
InChI	1/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)/f/h4H,5H2
InChI_3D	1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:m/rA:14nCCCNNSHHHHHHHH/rB:;s2;w1;s1;s1s3;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	DB02234_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02234_s0_p0.sdf