CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106705_p0 (7099)

Formula C₁₆H₂₅N₃O₂

MW 291.39

InChIKey FUDCDTHAYBBECJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.3426

PSA 46.09

MR 91.9507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.99008

PM7_Total_Energy_ev -3449.70553

PM7_Electronic_Energy_ev -27294.37328

PM7_Dipole_Debye 3.81935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 316.96

PM7_COSMO_Volue_cubic_ang 384.73

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.0850019147917664

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

SMILES c1cc(ccc1CON2C(=NCC2)NCCCCC)OC

Canonical_SMILES CCCCCNC1=NCCN1OCc1ccc(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)/f/h17H

InChI_3D 1S/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)

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:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL106705_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.sdf

Formula	C₁₆H₂₅N₃O₂
MW	291.39
InChIKey	FUDCDTHAYBBECJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.3426
PSA	46.09
MR	91.9507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.99008
PM7_Total_Energy_ev	-3449.70553
PM7_Electronic_Energy_ev	-27294.37328
PM7_Dipole_Debye	3.81935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	316.96
PM7_COSMO_Volue_cubic_ang	384.73
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.0850019147917664
OPENEYE_Name	1-[(4-methoxyphenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine
SMILES	c1cc(ccc1CON2C(=NCC2)NCCCCC)OC
Canonical_SMILES	CCCCCNC1=NCCN1OCc1ccc(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)/f/h17H
InChI_3D	1S/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)
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:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL106705_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106705_p0.sdf