CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194951_m2_p0 (108139)

Formula C₄H₈N₂S

MW 116.18

InChIKey MTIMDGQILFWMJI-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.073

PSA 49.69

MR 40.5467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.32486

PM7_Total_Energy_ev -1147.96341

PM7_Electronic_Energy_ev -4994.09336

PM7_Dipole_Debye 2.1433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 147.25

PM7_COSMO_Volue_cubic_ang 138.53

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.468183297114572

OPENEYE_Name 2-methylsulfanyl-4,5-dihydro-1~{H}-imidazole

SMILES C1(=NCCN1)SC

Canonical_SMILES CSC1=NCCN1

InChI 1/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)

AuxInfo 1/1/N:4,2,3,1,5,6,7/E:(2,3)(5,6)/F:4,3,2,1,6,5,7/rA:15nCCCCNNSHHHHHHHH/rB:;s2;;d1s2;s1s3;s1s4;s2;s2;s3;s3;s4;s4;s4;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.4999,2.0426,0;

Duplicates ChEBI194951_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.sdf

Formula	C₄H₈N₂S
MW	116.18
InChIKey	MTIMDGQILFWMJI-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.073
PSA	49.69
MR	40.5467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.32486
PM7_Total_Energy_ev	-1147.96341
PM7_Electronic_Energy_ev	-4994.09336
PM7_Dipole_Debye	2.1433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	147.25
PM7_COSMO_Volue_cubic_ang	138.53
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.468183297114572
OPENEYE_Name	2-methylsulfanyl-4,5-dihydro-1~{H}-imidazole
SMILES	C1(=NCCN1)SC
Canonical_SMILES	CSC1=NCCN1
InChI	1/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)
AuxInfo	1/1/N:4,2,3,1,5,6,7/E:(2,3)(5,6)/F:4,3,2,1,6,5,7/rA:15nCCCCNNSHHHHHHHH/rB:;s2;;d1s2;s1s3;s1s4;s2;s2;s3;s3;s4;s4;s4;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.4999,2.0426,0;
Duplicates	ChEBI194951_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194951_m2_p0.sdf