CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108043_p0 (8603)

Formula C₁₆H₂₅N₃O

MW 275.39

InChIKey HTQPLURMTSSFPB-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 9

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 2.78

logP 2.3765

PSA 36.86

MR 90.2657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.57591

PM7_Total_Energy_ev -3154.76633

PM7_Electronic_Energy_ev -24970.98603

PM7_Dipole_Debye 3.88237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 310.15

PM7_COSMO_Volue_cubic_ang 374.99

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.012754315441003

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

SMILES c1ccc(cc1)CCON2C(=NCC2)NCCCCC

Canonical_SMILES CCCCCNC1=NCCN1OCCc1ccccc1

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)/f/h17H

InChI_3D 1S/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)

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:45nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL108043_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.sdf

Formula	C₁₆H₂₅N₃O
MW	275.39
InChIKey	HTQPLURMTSSFPB-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	9
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	2.78
logP	2.3765
PSA	36.86
MR	90.2657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.57591
PM7_Total_Energy_ev	-3154.76633
PM7_Electronic_Energy_ev	-24970.98603
PM7_Dipole_Debye	3.88237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	310.15
PM7_COSMO_Volue_cubic_ang	374.99
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.012754315441003
OPENEYE_Name	~{N}-pentyl-1-(2-phenylethoxy)-4,5-dihydroimidazol-2-amine
SMILES	c1ccc(cc1)CCON2C(=NCC2)NCCCCC
Canonical_SMILES	CCCCCNC1=NCCN1OCCc1ccccc1
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)/f/h17H
InChI_3D	1S/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)
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:45nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL108043_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108043_p0.sdf