CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109137_p0 (9795)

Formula C₁₆H₂₅N₃O

MW 275.39

InChIKey IZYCTKHWHJBYDW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.6424

PSA 36.86

MR 90.4247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.66377

PM7_Total_Energy_ev -3154.92903

PM7_Electronic_Energy_ev -25036.94079

PM7_Dipole_Debye 3.82633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 309.98

PM7_COSMO_Volue_cubic_ang 374.42

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.15358210532673

OPENEYE_Name 1-(m-tolylmethoxy)-~{N}-pentyl-4,5-dihydroimidazol-2-amine

SMILES c1cc(cc(c1)CON2C(=NCC2)NCCCCC)C

Canonical_SMILES CCCCCNC1=NCCN1OCc1cccc(c1)C

InChI 1/C16H25N3O/c1-3-4-5-9-17-16-18-10-11-19(16)20-13-15-8-6-7-14(2)12-15/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H25N3O/c1-3-4-5-9-17-16-18-10-11-19(16)20-13-15-8-6-7-14(2)12-15/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,10,13,14,15,1,2,3,16,8,9,4,12,5,6,7,19,17,18,20/F:m/rA:45nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s5;;s6;s11;s13;s14;s15;d7s8;s7s9;s7s16;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:3.9736,3.5531,0;3.9692,4.5531,0;3.1039,3.0492,0;2.2341,4.5504,0;3.1038,5.0543,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;3.1038,6.0543,0;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;2.2646,1.2597,0;.4992,2.5426,0;4.4074,3.3044,0;4.4018,4.8038,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.6038,6.0543,0;3.6038,6.0543,0;3.1037,6.5543,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.1138,3.4766,0;1.6151,2.6113,0;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 CHEMBL109137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.sdf

Formula	C₁₆H₂₅N₃O
MW	275.39
InChIKey	IZYCTKHWHJBYDW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.6424
PSA	36.86
MR	90.4247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.66377
PM7_Total_Energy_ev	-3154.92903
PM7_Electronic_Energy_ev	-25036.94079
PM7_Dipole_Debye	3.82633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	309.98
PM7_COSMO_Volue_cubic_ang	374.42
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.15358210532673
OPENEYE_Name	1-(m-tolylmethoxy)-~{N}-pentyl-4,5-dihydroimidazol-2-amine
SMILES	c1cc(cc(c1)CON2C(=NCC2)NCCCCC)C
Canonical_SMILES	CCCCCNC1=NCCN1OCc1cccc(c1)C
InChI	1/C16H25N3O/c1-3-4-5-9-17-16-18-10-11-19(16)20-13-15-8-6-7-14(2)12-15/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H25N3O/c1-3-4-5-9-17-16-18-10-11-19(16)20-13-15-8-6-7-14(2)12-15/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,10,13,14,15,1,2,3,16,8,9,4,12,5,6,7,19,17,18,20/F:m/rA:45nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s5;;s6;s11;s13;s14;s15;d7s8;s7s9;s7s16;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:3.9736,3.5531,0;3.9692,4.5531,0;3.1039,3.0492,0;2.2341,4.5504,0;3.1038,5.0543,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;3.1038,6.0543,0;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;2.2646,1.2597,0;.4992,2.5426,0;4.4074,3.3044,0;4.4018,4.8038,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.6038,6.0543,0;3.6038,6.0543,0;3.1037,6.5543,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.1138,3.4766,0;1.6151,2.6113,0;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	CHEMBL109137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109137_p0.sdf