CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111470_p7_t0 (12504)

Formula C₁₆H₁₈N₅O₃

MW 328.35

InChIKey WPCVJTLPBTXOAD-WZLRSYQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

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 1.02

logP 1.6749

PSA 98.05

MR 95.7312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.42609

PM7_Total_Energy_ev -4016.12217

PM7_Electronic_Energy_ev -29483.12046

PM7_Dipole_Debye 1.77707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.713

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 346.24

PM7_COSMO_Volue_cubic_ang 373.08

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 11.713

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -7.9485

PM7_Electronigativity_ev 7.9485

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 8.391373655199894

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

SMILES c1ccc(cc1)c2cn3c([nH+]2)nc4c(c3O)NCN4COCCO

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2O)c1ccccc1

InChI 1/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22-23H,6-7,9-10H2/p+1/fC16H18N5O3/h18H/q+1

InChI_3D 1S/C16H18N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17-18,22-23H,6-7,9-10H2

AuxInfo 1/1/N:1,2,3,4,5,14,15,6,13,16,7,8,10,12,11,9,20,17,18,21,19,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;;d10;s10;;;s14;;s8d9;s9d12;s6s9s11;s10s13;s12s13s16;s11;s14;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s20;s22;s23;s17;/rC:-3.0104,-.0001,0;-2.5129,.8674,0;-2.5129,-.8676,0;-1.5077,.8674,0;-1.5077,-.8676,0;.5942,.8178,0;-1,0,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;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;-3.5104,-.0002,0;-2.7636,1.3,0;-2.7635,-1.3003,0;-1.259,1.3012,0;-1.2589,-1.3013,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;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 CHEMBL111470_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.sdf

Formula	C₁₆H₁₈N₅O₃
MW	328.35
InChIKey	WPCVJTLPBTXOAD-WZLRSYQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
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	1.02
logP	1.6749
PSA	98.05
MR	95.7312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.42609
PM7_Total_Energy_ev	-4016.12217
PM7_Electronic_Energy_ev	-29483.12046
PM7_Dipole_Debye	1.77707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.713
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	346.24
PM7_COSMO_Volue_cubic_ang	373.08
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	11.713
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-7.9485
PM7_Electronigativity_ev	7.9485
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	8.391373655199894
OPENEYE_Name	(3~{R})-3-(2-hydroxyethoxymethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]purin-5-ium-9-ol
SMILES	c1ccc(cc1)c2cn3c([nH+]2)nc4c(c3O)NCN4COCCO
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2O)c1ccccc1
InChI	1/C16H17N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17,22-23H,6-7,9-10H2/p+1/fC16H18N5O3/h18H/q+1
InChI_3D	1S/C16H18N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8,17-18,22-23H,6-7,9-10H2
AuxInfo	1/1/N:1,2,3,4,5,14,15,6,13,16,7,8,10,12,11,9,20,17,18,21,19,23,22,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;;d10;s10;;;s14;;s8d9;s9d12;s6s9s11;s10s13;s12s13s16;s11;s14;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s20;s22;s23;s17;/rC:-3.0104,-.0001,0;-2.5129,.8674,0;-2.5129,-.8676,0;-1.5077,.8674,0;-1.5077,-.8676,0;.5942,.8178,0;-1,0,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;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;-3.5104,-.0002,0;-2.7636,1.3,0;-2.7635,-1.3003,0;-1.259,1.3012,0;-1.2589,-1.3013,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;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	CHEMBL111470_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111470_p7_t0.sdf