CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108043_p7 (8604)

Formula C₁₆H₂₆N₃O

MW 276.4

InChIKey HTQPLURMTSSFPB-RQKKVNRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.5907

PSA 48.35

MR 91.2284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.94509

PM7_Total_Energy_ev -3162.52386

PM7_Electronic_Energy_ev -25314.54358

PM7_Dipole_Debye 9.30152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.277

PM7_LUMO_Energy_ev -4.382

PM7_COSMO_Area_square_ang 311.6

PM7_COSMO_Volue_cubic_ang 378.62

PM7_Electron_Affinity_ev 4.382

PM7_Ionization_Energy_ev 12.277

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -8.3295

PM7_Electronigativity_ev 8.3295

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 8.787912634578847

OPENEYE_Name ~{N}-pentyl-1-(2-phenylethoxy)-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)CCON2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCCc1ccccc1

InChI 1/C16H25N3O/c1-2-3-7-11-17-16-18-12-13-19(16)20-14-10-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1

InChI_3D 1S/C16H26N3O/c1-2-3-7-11-17-16-18-12-13-19(16)20-14-10-15-8-5-4-6-9-15/h4-6,8-9,17-18H,2-3,7,10-14H2,1H3

AuxInfo 1/1/N:10,12,13,1,2,3,14,4,5,11,15,8,9,16,6,7,19,17,18,20/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;s11;d7s8;s7s9;s7s15;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:4.8345,5.0544,0;4.8389,4.0544,0;3.9691,5.5556,0;3.9691,3.5505,0;3.0993,5.0517,0;3.095,4.0466,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;2.2297,3.5452,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;5.2671,5.3051,0;5.2727,3.8057,0;3.9691,6.0556,0;3.9714,3.0505,0;2.6667,5.3023,0;.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;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL108043_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.sdf

Formula	C₁₆H₂₆N₃O
MW	276.4
InChIKey	HTQPLURMTSSFPB-RQKKVNRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.5907
PSA	48.35
MR	91.2284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.94509
PM7_Total_Energy_ev	-3162.52386
PM7_Electronic_Energy_ev	-25314.54358
PM7_Dipole_Debye	9.30152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.277
PM7_LUMO_Energy_ev	-4.382
PM7_COSMO_Area_square_ang	311.6
PM7_COSMO_Volue_cubic_ang	378.62
PM7_Electron_Affinity_ev	4.382
PM7_Ionization_Energy_ev	12.277
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-8.3295
PM7_Electronigativity_ev	8.3295
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	8.787912634578847
OPENEYE_Name	~{N}-pentyl-1-(2-phenylethoxy)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CCON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCCc1ccccc1
InChI	1/C16H25N3O/c1-2-3-7-11-17-16-18-12-13-19(16)20-14-10-15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3,(H,17,18)/p+1/fC16H26N3O/h17-18H/q+1
InChI_3D	1S/C16H26N3O/c1-2-3-7-11-17-16-18-12-13-19(16)20-14-10-15-8-5-4-6-9-15/h4-6,8-9,17-18H,2-3,7,10-14H2,1H3
AuxInfo	1/1/N:10,12,13,1,2,3,14,4,5,11,15,8,9,16,6,7,19,17,18,20/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;s11;d7s8;s7s9;s7s15;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:4.8345,5.0544,0;4.8389,4.0544,0;3.9691,5.5556,0;3.9691,3.5505,0;3.0993,5.0517,0;3.095,4.0466,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;2.2297,3.5452,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;5.2671,5.3051,0;5.2727,3.8057,0;3.9691,6.0556,0;3.9714,3.0505,0;2.6667,5.3023,0;.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;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL108043_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p7.sdf