CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110544_p7_t0 (11406)

Formula C₁₄H₂₂N₅O₃

MW 308.36

InChIKey QCGZCDFHKAJLIG-MJACBOEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.3054

PSA 98.05

MR 89.5652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.59489

PM7_Total_Energy_ev -3825.52996

PM7_Electronic_Energy_ev -28535.44495

PM7_Dipole_Debye 1.69484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -4.101

PM7_COSMO_Area_square_ang 335.74

PM7_COSMO_Volue_cubic_ang 366

PM7_Electron_Affinity_ev 4.101

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.9175

PM7_Electronigativity_ev 7.9175

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 8.212603989257174

OPENEYE_Name (3~{R})-6-~{tert}-butyl-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol

SMILES c1c([nH+]c2n1c(c3c(n2)N(CN3)COCCO)O)C(C)(C)C

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2O)C(C)(C)C

InChI 1/C14H21N5O3/c1-14(2,3)9-6-19-12(21)10-11(17-13(19)16-9)18(7-15-10)8-22-5-4-20/h6,15,20-21H,4-5,7-8H2,1-3H3/p+1/fC14H22N5O3/h16H/q+1

InChI_3D 1S/C14H22N5O3/c1-14(2,3)9-6-19-12(21)10-11(17-13(19)16-9)18(7-15-10)8-22-5-4-20/h6,15-16,20-21H,4-5,7-8H2,1-3H3

AuxInfo 1/1/N:8,9,10,11,12,1,7,13,2,4,6,5,3,14,18,15,16,19,17,21,20,22/E:(1,2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;;;s11;;s2s8s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s13;s5;s11;s12s13;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s18;s20;s21;s15;/rC:.5942,.8178,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;-1,-1,0;-2,-.0001,0;-1,1,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;-1,0,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;-.5,-1,0;-.9999,-1.5,0;-1.5,-1.0001,0;-2,-.5001,0;-2,.4999,0;-2.5,-.0001,0;-1.5,.9999,0;-1.0001,1.5,0;-.5,1,0;5.9532,-4.4604,0;5.0021,-4.7693,0;4.6932,-3.8182,0;5.6443,-3.5093,0;5.0265,-1.6071,0;4.0755,-1.916,0;4.3968,1.2844,0;1.9929,2.2586,0;6.2757,-5.67,0;.4396,-1.293,0;

Duplicates CHEMBL110544_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.sdf

Formula	C₁₄H₂₂N₅O₃
MW	308.36
InChIKey	QCGZCDFHKAJLIG-MJACBOEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.3054
PSA	98.05
MR	89.5652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.59489
PM7_Total_Energy_ev	-3825.52996
PM7_Electronic_Energy_ev	-28535.44495
PM7_Dipole_Debye	1.69484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-4.101
PM7_COSMO_Area_square_ang	335.74
PM7_COSMO_Volue_cubic_ang	366
PM7_Electron_Affinity_ev	4.101
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.9175
PM7_Electronigativity_ev	7.9175
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	8.212603989257174
OPENEYE_Name	(3~{R})-6-~{tert}-butyl-3-(2-hydroxyethoxymethyl)-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol
SMILES	c1c([nH+]c2n1c(c3c(n2)N(CN3)COCCO)O)C(C)(C)C
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2O)C(C)(C)C
InChI	1/C14H21N5O3/c1-14(2,3)9-6-19-12(21)10-11(17-13(19)16-9)18(7-15-10)8-22-5-4-20/h6,15,20-21H,4-5,7-8H2,1-3H3/p+1/fC14H22N5O3/h16H/q+1
InChI_3D	1S/C14H22N5O3/c1-14(2,3)9-6-19-12(21)10-11(17-13(19)16-9)18(7-15-10)8-22-5-4-20/h6,15-16,20-21H,4-5,7-8H2,1-3H3
AuxInfo	1/1/N:8,9,10,11,12,1,7,13,2,4,6,5,3,14,18,15,16,19,17,21,20,22/E:(1,2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;;;s11;;s2s8s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s13;s5;s11;s12s13;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s18;s20;s21;s15;/rC:.5942,.8178,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;-1,-1,0;-2,-.0001,0;-1,1,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;-1,0,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;-.5,-1,0;-.9999,-1.5,0;-1.5,-1.0001,0;-2,-.5001,0;-2,.4999,0;-2.5,-.0001,0;-1.5,.9999,0;-1.0001,1.5,0;-.5,1,0;5.9532,-4.4604,0;5.0021,-4.7693,0;4.6932,-3.8182,0;5.6443,-3.5093,0;5.0265,-1.6071,0;4.0755,-1.916,0;4.3968,1.2844,0;1.9929,2.2586,0;6.2757,-5.67,0;.4396,-1.293,0;
Duplicates	CHEMBL110544_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p7_t0.sdf