CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194629_m2_p0 (107804)

Formula C₁₁H₁₄N₂S

MW 206.31

InChIKey BHTFXVVHBHJIPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.5947

PSA 40.9

MR 69.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.20945

PM7_Total_Energy_ev -2088.40013

PM7_Electronic_Energy_ev -13005.36198

PM7_Dipole_Debye 2.37886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 237.9

PM7_COSMO_Volue_cubic_ang 257.41

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.3138764802832377

OPENEYE_Name 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole

SMILES c1ccc(cc1)CN2C(=NCC2)SC

Canonical_SMILES CSC1=NCCN1Cc1ccccc1

InChI 1/C11H14N2S/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChI_3D 1S/C11H14N2S/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,8,9,11,6,7,12,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;d7s8;s7s9s11;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;.4976,3.5426,0;1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;.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;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates ChEBI194629_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.sdf

Formula	C₁₁H₁₄N₂S
MW	206.31
InChIKey	BHTFXVVHBHJIPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.5947
PSA	40.9
MR	69.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.20945
PM7_Total_Energy_ev	-2088.40013
PM7_Electronic_Energy_ev	-13005.36198
PM7_Dipole_Debye	2.37886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	237.9
PM7_COSMO_Volue_cubic_ang	257.41
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.3138764802832377
OPENEYE_Name	1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole
SMILES	c1ccc(cc1)CN2C(=NCC2)SC
Canonical_SMILES	CSC1=NCCN1Cc1ccccc1
InChI	1/C11H14N2S/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChI_3D	1S/C11H14N2S/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,8,9,11,6,7,12,13,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;d7s8;s7s9s11;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.4946,5.553,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;.4976,3.5426,0;1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4938,6.053,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;.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;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	ChEBI194629_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194629_m2_p0.sdf