CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106705_p7 (7100)

Formula C₁₆H₂₆N₃O₂

MW 292.4

InChIKey FUDCDTHAYBBECJ-LMFZWSLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5568

PSA 57.58

MR 92.9134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.3878

PM7_Total_Energy_ev -3457.50415

PM7_Electronic_Energy_ev -27718.16808

PM7_Dipole_Debye 9.50902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.808

PM7_LUMO_Energy_ev -4.316

PM7_COSMO_Area_square_ang 321.71

PM7_COSMO_Volue_cubic_ang 388.63

PM7_Electron_Affinity_ev 4.316

PM7_Ionization_Energy_ev 11.808

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -8.062

PM7_Electronigativity_ev 8.062

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 8.675366257341164

OPENEYE_Name 1-[(4-methoxyphenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1cc(ccc1CON2C(=[NH+]CC2)NCCCCC)OC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccc(cc1)OC

InChI 1/C16H25N3O2/c1-3-4-5-10-17-16-18-11-12-19(16)21-13-14-6-8-15(20-2)9-7-14/h6-9H,3-5,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O2/h17-18H/q+1

InChI_3D 1S/C16H26N3O2/c1-3-4-5-10-17-16-18-11-12-19(16)21-13-14-6-8-15(20-2)9-7-14/h6-9,17-18H,3-5,10-13H2,1-2H3

AuxInfo 1/1/N:10,11,13,14,15,1,2,3,4,16,8,9,12,5,6,7,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s5;s10;s13;s14;s15;d7s8;s7s9;s7s16;s6s11;s12s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:3.0951,3.044,0;2.2253,4.5453,0;3.9648,3.548,0;3.095,5.0492,0;2.2297,3.5452,0;3.9692,4.5531,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;5.7013,4.5558,0;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;2.2646,1.2597,0;4.8345,5.0544,0;.4992,2.5426,0;3.0951,2.544,0;1.7915,4.794,0;4.3975,3.2974,0;3.0928,5.5492,0;.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;5.4519,4.1224,0;5.9506,4.9891,0;6.1347,4.3064,0;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;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL106705_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.sdf

Formula	C₁₆H₂₆N₃O₂
MW	292.4
InChIKey	FUDCDTHAYBBECJ-LMFZWSLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5568
PSA	57.58
MR	92.9134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.3878
PM7_Total_Energy_ev	-3457.50415
PM7_Electronic_Energy_ev	-27718.16808
PM7_Dipole_Debye	9.50902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.808
PM7_LUMO_Energy_ev	-4.316
PM7_COSMO_Area_square_ang	321.71
PM7_COSMO_Volue_cubic_ang	388.63
PM7_Electron_Affinity_ev	4.316
PM7_Ionization_Energy_ev	11.808
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-8.062
PM7_Electronigativity_ev	8.062
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	8.675366257341164
OPENEYE_Name	1-[(4-methoxyphenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1cc(ccc1CON2C(=[NH+]CC2)NCCCCC)OC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccc(cc1)OC
InChI	1/C16H25N3O2/c1-3-4-5-10-17-16-18-11-12-19(16)21-13-14-6-8-15(20-2)9-7-14/h6-9H,3-5,10-13H2,1-2H3,(H,17,18)/p+1/fC16H26N3O2/h17-18H/q+1
InChI_3D	1S/C16H26N3O2/c1-3-4-5-10-17-16-18-11-12-19(16)21-13-14-6-8-15(20-2)9-7-14/h6-9,17-18H,3-5,10-13H2,1-2H3
AuxInfo	1/1/N:10,11,13,14,15,1,2,3,4,16,8,9,12,5,6,7,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s5;s10;s13;s14;s15;d7s8;s7s9;s7s16;s6s11;s12s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:3.0951,3.044,0;2.2253,4.5453,0;3.9648,3.548,0;3.095,5.0492,0;2.2297,3.5452,0;3.9692,4.5531,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;5.7013,4.5558,0;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;2.2646,1.2597,0;4.8345,5.0544,0;.4992,2.5426,0;3.0951,2.544,0;1.7915,4.794,0;4.3975,3.2974,0;3.0928,5.5492,0;.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;5.4519,4.1224,0;5.9506,4.9891,0;6.1347,4.3064,0;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;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL106705_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p7.sdf