CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109894_p0 (10672)

Formula C₂₃H₂₃N₅O

MW 385.47

InChIKey JXRGBAIKUGLKHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 2.972

PSA 57.23

MR 116.156

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.23949

PM7_Total_Energy_ev -4359.47684

PM7_Electronic_Energy_ev -36977.14597

PM7_Dipole_Debye 7.58288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 416.89

PM7_COSMO_Volue_cubic_ang 466.6

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.7520665710643724

OPENEYE_Name (8~{R})-8-benzyl-3-phenyl-5-propoxy-7,8-dihydroimidazo[2,1-f]purine

SMILES c1ccc(cc1)CC2CN3C(=N2)c4c(n(cn4)c5ccccc5)N=C3OCCC

Canonical_SMILES CCCOc1nc2n(cnc2c2=N[C@@H](Cn12)Cc1ccccc1)c1ccccc1

InChI 1/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3

InChI_3D 1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,23,21,18,11,12,19,13,14,16,15,17,24,26,25,28,27,29/E:(5,6)(7,8)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;s14;;;s18;;s12s19;s20;s22;d11s14;s15d17;d16s19;s11s13s15;s16s17s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.6564,-4.5321,0;-2.1469,2.9987,0;4.6776,-4.327,0;6.3277,-3.7909,0;-1.1982,3.3151,0;-2.3529,2.0202,0;4.367,-3.371,0;6.0171,-2.8349,0;-.448,2.646,0;-1.6027,1.3511,0;;5.0351,-2.6201,0;-.6464,1.6607,0;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.0799,.9981,0;4.1854,-.0047,0;1.5971,5.5473,0;4.7261,-1.6691,0;2.0959,4.6806,0;2.5947,3.8138,0;.9156,-.4022,0;1.584,2.0818,0;3.2641,-.4148,0;.0999,.9951,0;3.0937,1.2078,0;3.0935,2.9471,0;5.8109,-5.0077,0;-2.52,3.3315,0;4.3435,-4.6991,0;6.8166,-3.8956,0;-1.0973,3.8048,0;-2.828,1.8641,0;3.8776,-3.2685,0;6.3527,-2.4643,0;.0263,2.8042,0;-1.7058,.8619,0;-.4318,-.2521,0;4.1322,1.4954,0;4.5799,.9981,0;4.6745,.0993,0;2.0304,5.7967,0;1.1637,5.2979,0;1.3477,5.9806,0;4.2506,-1.8236,0;5.2017,-1.5146,0;2.5292,4.93,0;1.6625,4.4312,0;3.028,4.0633,0;2.1613,3.5644,0;

Duplicates CHEMBL109894_p0;CHEMBL321240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.sdf

Formula	C₂₃H₂₃N₅O
MW	385.47
InChIKey	JXRGBAIKUGLKHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	2.972
PSA	57.23
MR	116.156
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.23949
PM7_Total_Energy_ev	-4359.47684
PM7_Electronic_Energy_ev	-36977.14597
PM7_Dipole_Debye	7.58288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	416.89
PM7_COSMO_Volue_cubic_ang	466.6
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.7520665710643724
OPENEYE_Name	(8~{R})-8-benzyl-3-phenyl-5-propoxy-7,8-dihydroimidazo[2,1-f]purine
SMILES	c1ccc(cc1)CC2CN3C(=N2)c4c(n(cn4)c5ccccc5)N=C3OCCC
Canonical_SMILES	CCCOc1nc2n(cnc2c2=N[C@@H](Cn12)Cc1ccccc1)c1ccccc1
InChI	1/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3
InChI_3D	1S/C23H23N5O/c1-2-13-29-23-26-22-20(24-16-28(22)19-11-7-4-8-12-19)21-25-18(15-27(21)23)14-17-9-5-3-6-10-17/h3-12,16,18H,2,13-15H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,23,21,18,11,12,19,13,14,16,15,17,24,26,25,28,27,29/E:(5,6)(7,8)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;s14;;;s18;;s12s19;s20;s22;d11s14;s15d17;d16s19;s11s13s15;s16s17s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.6564,-4.5321,0;-2.1469,2.9987,0;4.6776,-4.327,0;6.3277,-3.7909,0;-1.1982,3.3151,0;-2.3529,2.0202,0;4.367,-3.371,0;6.0171,-2.8349,0;-.448,2.646,0;-1.6027,1.3511,0;;5.0351,-2.6201,0;-.6464,1.6607,0;1.5812,.3442,0;1.077,1.2078,0;2.5895,.3345,0;2.5923,2.0818,0;4.0799,.9981,0;4.1854,-.0047,0;1.5971,5.5473,0;4.7261,-1.6691,0;2.0959,4.6806,0;2.5947,3.8138,0;.9156,-.4022,0;1.584,2.0818,0;3.2641,-.4148,0;.0999,.9951,0;3.0937,1.2078,0;3.0935,2.9471,0;5.8109,-5.0077,0;-2.52,3.3315,0;4.3435,-4.6991,0;6.8166,-3.8956,0;-1.0973,3.8048,0;-2.828,1.8641,0;3.8776,-3.2685,0;6.3527,-2.4643,0;.0263,2.8042,0;-1.7058,.8619,0;-.4318,-.2521,0;4.1322,1.4954,0;4.5799,.9981,0;4.6745,.0993,0;2.0304,5.7967,0;1.1637,5.2979,0;1.3477,5.9806,0;4.2506,-1.8236,0;5.2017,-1.5146,0;2.5292,4.93,0;1.6625,4.4312,0;3.028,4.0633,0;2.1613,3.5644,0;
Duplicates	CHEMBL109894_p0;CHEMBL321240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109894_p0.sdf