CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110684_p0 (11560)

Formula C₁₅H₂₂N₂OS

MW 278.41

InChIKey CBCKFFMEXBGEBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.0867

PSA 50.13

MR 90.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.36904

PM7_Total_Energy_ev -2982.05999

PM7_Electronic_Energy_ev -20763.74241

PM7_Dipole_Debye 1.45341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 333.27

PM7_COSMO_Volue_cubic_ang 354.64

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.3393662017804155

OPENEYE_Name 1-benzyloxy-2-pentylsulfanyl-4,5-dihydroimidazole

SMILES c1ccc(cc1)CON2C(=NCC2)SCCCCC

Canonical_SMILES CCCCCSC1=NCCN1OCc1ccccc1

InChI 1/C15H22N2OS/c1-2-3-7-12-19-15-16-10-11-17(15)18-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3

InChI_3D 1S/C15H22N2OS/c1-2-3-7-12-19-15-16-10-11-17(15)18-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3

AuxInfo 1/0/N:10,12,13,1,2,3,14,4,5,8,9,15,11,6,7,16,17,18,19/E:(5,6)(8,9)/rA:41nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;d7s8;s7s9;s11s17;s7s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;2.2646,1.2597,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;

Duplicates CHEMBL110684_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.sdf

Formula	C₁₅H₂₂N₂OS
MW	278.41
InChIKey	CBCKFFMEXBGEBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.0867
PSA	50.13
MR	90.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.36904
PM7_Total_Energy_ev	-2982.05999
PM7_Electronic_Energy_ev	-20763.74241
PM7_Dipole_Debye	1.45341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	333.27
PM7_COSMO_Volue_cubic_ang	354.64
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.3393662017804155
OPENEYE_Name	1-benzyloxy-2-pentylsulfanyl-4,5-dihydroimidazole
SMILES	c1ccc(cc1)CON2C(=NCC2)SCCCCC
Canonical_SMILES	CCCCCSC1=NCCN1OCc1ccccc1
InChI	1/C15H22N2OS/c1-2-3-7-12-19-15-16-10-11-17(15)18-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChI_3D	1S/C15H22N2OS/c1-2-3-7-12-19-15-16-10-11-17(15)18-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
AuxInfo	1/0/N:10,12,13,1,2,3,14,4,5,8,9,15,11,6,7,16,17,18,19/E:(5,6)(8,9)/rA:41nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;d7s8;s7s9;s11s17;s7s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;2.2646,1.2597,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;
Duplicates	CHEMBL110684_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110684_p0.sdf