CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110915_p0 (11819)

Formula C₁₆H₁₈N₄O

MW 282.34

InChIKey OAOGVJYLUCAOOT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.739

PSA 49.75

MR 88.5127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.75058

PM7_Total_Energy_ev -3245.26688

PM7_Electronic_Energy_ev -24558.29929

PM7_Dipole_Debye 4.28279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 295.83

PM7_COSMO_Volue_cubic_ang 356.8

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.4748256421285486

OPENEYE_Name 1-benzyloxy-~{N}-(3-pyridylmethyl)-4,5-dihydroimidazol-2-amine

SMILES c1ccc(cc1)CON2C(=NCC2)NCc3cccnc3

Canonical_SMILES c1ccc(cc1)CON1CCN=C1NCc1cccnc1

InChI 1/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)/f/h19H

InChI_3D 1S/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,15,16,10,11,12,17,18,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;s13;s11;s10;d8s9;d12s13;s12s14;s12s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:5.2109,2.1267,0;4.2576,1.8245,0;5.9531,1.4565,0;-.8675,.4975,0;4.0444,.8422,0;5.7399,.4742,0;;-.8675,1.5027,0;.8675,1.5027,0;4.7845,.162,0;.8675,.4975,0;2.5966,-1.505,0;2.0928,-3.0466,0;3.0929,-3.0467,0;1.7328,-.0038,0;4.5723,-.8152,0;0,2.0104,0;1.786,-2.0934,0;3.4078,-2.0974,0;2.5981,-.505,0;4.3602,-1.7924,0;5.317,2.6153,0;3.888,2.1612,0;6.4291,1.6096,0;-1.3001,.2469,0;3.5678,.6911,0;6.111,.1391,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6036,-3.1496,0;2.1446,-3.5439,0;3.0395,-3.5439,0;3.5815,-3.1527,0;1.9834,.4289,0;1.4822,-.4364,0;4.0837,-.7091,0;5.061,-.9213,0;3.0315,-.2556,0;

Duplicates CHEMBL110915_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.sdf

Formula	C₁₆H₁₈N₄O
MW	282.34
InChIKey	OAOGVJYLUCAOOT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.739
PSA	49.75
MR	88.5127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.75058
PM7_Total_Energy_ev	-3245.26688
PM7_Electronic_Energy_ev	-24558.29929
PM7_Dipole_Debye	4.28279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	295.83
PM7_COSMO_Volue_cubic_ang	356.8
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.4748256421285486
OPENEYE_Name	1-benzyloxy-~{N}-(3-pyridylmethyl)-4,5-dihydroimidazol-2-amine
SMILES	c1ccc(cc1)CON2C(=NCC2)NCc3cccnc3
Canonical_SMILES	c1ccc(cc1)CON1CCN=C1NCc1cccnc1
InChI	1/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)/f/h19H
InChI_3D	1S/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,15,16,10,11,12,17,18,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;s13;s11;s10;d8s9;d12s13;s12s14;s12s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:5.2109,2.1267,0;4.2576,1.8245,0;5.9531,1.4565,0;-.8675,.4975,0;4.0444,.8422,0;5.7399,.4742,0;;-.8675,1.5027,0;.8675,1.5027,0;4.7845,.162,0;.8675,.4975,0;2.5966,-1.505,0;2.0928,-3.0466,0;3.0929,-3.0467,0;1.7328,-.0038,0;4.5723,-.8152,0;0,2.0104,0;1.786,-2.0934,0;3.4078,-2.0974,0;2.5981,-.505,0;4.3602,-1.7924,0;5.317,2.6153,0;3.888,2.1612,0;6.4291,1.6096,0;-1.3001,.2469,0;3.5678,.6911,0;6.111,.1391,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6036,-3.1496,0;2.1446,-3.5439,0;3.0395,-3.5439,0;3.5815,-3.1527,0;1.9834,.4289,0;1.4822,-.4364,0;4.0837,-.7091,0;5.061,-.9213,0;3.0315,-.2556,0;
Duplicates	CHEMBL110915_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p0.sdf