CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194615_p0 (107788)

Formula C₁₂H₁₄N₂OS

MW 234.32

InChIKey FMJGFHYBHKEGDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.1456

PSA 63.35

MR 65.8248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.44715

PM7_Total_Energy_ev -2506.5029

PM7_Electronic_Energy_ev -16140.55837

PM7_Dipole_Debye 3.60085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 255.59

PM7_COSMO_Volue_cubic_ang 283.15

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.120543649815043

OPENEYE_Name (3-benzyl-2-methylsulfanyl-imidazol-4-yl)methanol

SMILES c1ccc(cc1)Cn2c(cnc2SC)CO

Canonical_SMILES CSc1ncc(n1Cc1ccccc1)CO

InChI 1/C12H14N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3

InChI_3D 1S/C12H14N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,11,12,7,8,9,13,14,15,16/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s7;s8;s6d9;s8s9s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s15;/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;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;.4992,2.5426,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;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;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.5803,1.2345,0;

Duplicates ChEBI194615_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.sdf

Formula	C₁₂H₁₄N₂OS
MW	234.32
InChIKey	FMJGFHYBHKEGDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.1456
PSA	63.35
MR	65.8248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.44715
PM7_Total_Energy_ev	-2506.5029
PM7_Electronic_Energy_ev	-16140.55837
PM7_Dipole_Debye	3.60085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	255.59
PM7_COSMO_Volue_cubic_ang	283.15
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.120543649815043
OPENEYE_Name	(3-benzyl-2-methylsulfanyl-imidazol-4-yl)methanol
SMILES	c1ccc(cc1)Cn2c(cnc2SC)CO
Canonical_SMILES	CSc1ncc(n1Cc1ccccc1)CO
InChI	1/C12H14N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3
InChI_3D	1S/C12H14N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,11,12,7,8,9,13,14,15,16/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s7;s8;s6d9;s8s9s11;s12;s9s10;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s15;/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;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;.4992,2.5426,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;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;-.2944,-.4041,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-2.5803,1.2345,0;
Duplicates	ChEBI194615_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194615_p0.sdf