CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04018_s0_p0 (4317)

Formula C₄H₁₀N₂S

MW 118.2

InChIKey XSSNABKEYXKKMK-HLIGSOASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

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 0.73

logP 1.8215

PSA 75.17

MR 35.2311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.4735

PM7_Total_Energy_ev -1175.29436

PM7_Electronic_Energy_ev -5259.30258

PM7_Dipole_Debye 3.42472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 155.61

PM7_COSMO_Volue_cubic_ang 154.39

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.8183864653243846

OPENEYE_Name 2-isopropylisothiourea

SMILES C(=N)(N)SC(C)C

Canonical_SMILES CC(SC(=N)N)C

InChI 1/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)/f/h5H,6H2

InChI_3D 1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(1,2)(5,6)/F:m/E:(1,2)/rA:17nCCCCNNSHHHHHHHHHH/rB:;;s2s3;w1;s1;s1s4;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;/rC:;-1.5,1.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-1,1.866,0;-1.5,2.366,0;-2,1.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,.366,0;1.25,-.433,0;-.25,-1.299,0;-1,-.866,0;

Duplicates DB04018_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.sdf

Formula	C₄H₁₀N₂S
MW	118.2
InChIKey	XSSNABKEYXKKMK-HLIGSOASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
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	0.73
logP	1.8215
PSA	75.17
MR	35.2311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.4735
PM7_Total_Energy_ev	-1175.29436
PM7_Electronic_Energy_ev	-5259.30258
PM7_Dipole_Debye	3.42472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	155.61
PM7_COSMO_Volue_cubic_ang	154.39
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.8183864653243846
OPENEYE_Name	2-isopropylisothiourea
SMILES	C(=N)(N)SC(C)C
Canonical_SMILES	CC(SC(=N)N)C
InChI	1/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)/f/h5H,6H2
InChI_3D	1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(1,2)(5,6)/F:m/E:(1,2)/rA:17nCCCCNNSHHHHHHHHHH/rB:;;s2s3;w1;s1;s1s4;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;/rC:;-1.5,1.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-1,1.866,0;-1.5,2.366,0;-2,1.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,.366,0;1.25,-.433,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	DB04018_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04018_s0_p0.sdf