CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110245_p7_t0 (11068)

Formula C₁₁H₁₆N₅O₃

MW 266.28

InChIKey WRCBUHMPMCXGDJ-NJAIFMNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

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 -0.54

logP 0.3163

PSA 98.05

MR 75.2612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.20655

PM7_Total_Energy_ev -3375.52747

PM7_Electronic_Energy_ev -22790.83586

PM7_Dipole_Debye 4.27314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.859

PM7_LUMO_Energy_ev -4.253

PM7_COSMO_Area_square_ang 282.57

PM7_COSMO_Volue_cubic_ang 298.26

PM7_Electron_Affinity_ev 4.253

PM7_Ionization_Energy_ev 11.859

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -8.056

PM7_Electronigativity_ev 8.056

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 8.532623718117275

OPENEYE_Name (3~{R})-3-(2-hydroxyethoxymethyl)-7-methyl-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol

SMILES c1c(n2c([nH+]1)nc3c(c2O)NCN3COCCO)C

Canonical_SMILES Cc1c[nH]c2n1c(O)c1NCN(c1n2)COCCO

InChI 1/C11H15N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,13,17-18H,2-3,5-6H2,1H3/p+1/fC11H16N5O3/h12H/q+1

InChI_3D 1S/C11H16N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,12-13,17-18H,2-3,5-6H2,1H3

AuxInfo 1/1/N:8,9,10,1,7,11,2,4,6,5,3,12,15,13,16,14,18,17,19/F:m/rA:35nCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;s9;;s1d3;s3d6;s2s3s5;s4s7;s6s7s11;s5;s9;s10s11;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s17;s18;s12;/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;.2852,1.7689,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;.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;-.5,0,0;5.2022,.3339,0;5.2022,-.3353,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;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 CHEMBL110245_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.sdf

Formula	C₁₁H₁₆N₅O₃
MW	266.28
InChIKey	WRCBUHMPMCXGDJ-NJAIFMNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
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	-0.54
logP	0.3163
PSA	98.05
MR	75.2612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.20655
PM7_Total_Energy_ev	-3375.52747
PM7_Electronic_Energy_ev	-22790.83586
PM7_Dipole_Debye	4.27314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.859
PM7_LUMO_Energy_ev	-4.253
PM7_COSMO_Area_square_ang	282.57
PM7_COSMO_Volue_cubic_ang	298.26
PM7_Electron_Affinity_ev	4.253
PM7_Ionization_Energy_ev	11.859
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-8.056
PM7_Electronigativity_ev	8.056
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	8.532623718117275
OPENEYE_Name	(3~{R})-3-(2-hydroxyethoxymethyl)-7-methyl-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol
SMILES	c1c(n2c([nH+]1)nc3c(c2O)NCN3COCCO)C
Canonical_SMILES	Cc1c[nH]c2n1c(O)c1NCN(c1n2)COCCO
InChI	1/C11H15N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,13,17-18H,2-3,5-6H2,1H3/p+1/fC11H16N5O3/h12H/q+1
InChI_3D	1S/C11H16N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,12-13,17-18H,2-3,5-6H2,1H3
AuxInfo	1/1/N:8,9,10,1,7,11,2,4,6,5,3,12,15,13,16,14,18,17,19/F:m/rA:35nCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;s9;;s1d3;s3d6;s2s3s5;s4s7;s6s7s11;s5;s9;s10s11;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s17;s18;s12;/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;.2852,1.7689,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;.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;-.5,0,0;5.2022,.3339,0;5.2022,-.3353,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;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	CHEMBL110245_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p7_t0.sdf