CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111186_p0_t1 (12158)

Formula C₁₅H₂₃N₅O₄

MW 337.38

InChIKey XCAJXHCHNNOLQD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.0398

PSA 115.12

MR 95.374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.43811

PM7_Total_Energy_ev -4263.28446

PM7_Electronic_Energy_ev -32389.26942

PM7_Dipole_Debye 7.51359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.021

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 356.89

PM7_COSMO_Volue_cubic_ang 397.12

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 7.021

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -3.457

PM7_Electronigativity_ev 3.457

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 1.6766062008978675

OPENEYE_Name 6-~{tert}-butyl-3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one

SMILES c1c([nH]c2n1c(=O)c3c(n2)N(CN3)COC(CO)CO)C(C)(C)C

Canonical_SMILES OCC(OCN1CNc2c1nc1[nH]c(cn1c2=O)C(C)(C)C)CO

InChI 1/C15H23N5O4/c1-15(2,3)10-4-20-13(23)11-12(18-14(20)17-10)19(7-16-11)8-24-9(5-21)6-22/h4,9,16,21-22H,5-8H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H23N5O4/c1-15(2,3)10-4-20-13(23)11-12(18-14(20)17-10)19(7-16-11)8-24-9(5-21)6-22/h4,9,16,21-22H,5-8H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:8,9,10,1,11,12,7,13,14,3,2,4,5,6,15,17,18,16,20,19,22,23,21,24/E:(1,2,3)(5,6)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;;;;;;s11s12;s3s8s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s13;d5;s11;s12;s13s14;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;s23;/rC:.5942,.8178,0;3.2903,.4998,0;;3.2903,-.5011,0;2.4229,1.0075,0;1.5554,-.5054,0;4.8306,-.0007,0;-1,-1,0;-2,-.0001,0;-1,1,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;-1,0,0;2.4229,-1.0029,0;4.2423,.8089,0;.5941,-.8175,0;1.5554,.5054,0;4.2421,-.8105,0;2.4253,2.0075,0;3.2666,-4.2816,0;7.071,-3.046,0;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;4.3721,-4.4482,0;4.0632,-3.4971,0;5.9654,-2.8793,0;6.2743,-3.8304,0;5.0265,-1.6071,0;4.0754,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;.4396,-1.293,0;3.1626,-4.7706,0;7.175,-2.5569,0;

Duplicates CHEMBL111186_p0_t1;CHEMBL111186_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.sdf

Formula	C₁₅H₂₃N₅O₄
MW	337.38
InChIKey	XCAJXHCHNNOLQD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.0398
PSA	115.12
MR	95.374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.43811
PM7_Total_Energy_ev	-4263.28446
PM7_Electronic_Energy_ev	-32389.26942
PM7_Dipole_Debye	7.51359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.021
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	356.89
PM7_COSMO_Volue_cubic_ang	397.12
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	7.021
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-3.457
PM7_Electronigativity_ev	3.457
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	1.6766062008978675
OPENEYE_Name	6-~{tert}-butyl-3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one
SMILES	c1c([nH]c2n1c(=O)c3c(n2)N(CN3)COC(CO)CO)C(C)(C)C
Canonical_SMILES	OCC(OCN1CNc2c1nc1[nH]c(cn1c2=O)C(C)(C)C)CO
InChI	1/C15H23N5O4/c1-15(2,3)10-4-20-13(23)11-12(18-14(20)17-10)19(7-16-11)8-24-9(5-21)6-22/h4,9,16,21-22H,5-8H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H23N5O4/c1-15(2,3)10-4-20-13(23)11-12(18-14(20)17-10)19(7-16-11)8-24-9(5-21)6-22/h4,9,16,21-22H,5-8H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:8,9,10,1,11,12,7,13,14,3,2,4,5,6,15,17,18,16,20,19,22,23,21,24/E:(1,2,3)(5,6)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;;;;;;s11s12;s3s8s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s13;d5;s11;s12;s13s14;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;s23;/rC:.5942,.8178,0;3.2903,.4998,0;;3.2903,-.5011,0;2.4229,1.0075,0;1.5554,-.5054,0;4.8306,-.0007,0;-1,-1,0;-2,-.0001,0;-1,1,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;-1,0,0;2.4229,-1.0029,0;4.2423,.8089,0;.5941,-.8175,0;1.5554,.5054,0;4.2421,-.8105,0;2.4253,2.0075,0;3.2666,-4.2816,0;7.071,-3.046,0;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;4.3721,-4.4482,0;4.0632,-3.4971,0;5.9654,-2.8793,0;6.2743,-3.8304,0;5.0265,-1.6071,0;4.0754,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;.4396,-1.293,0;3.1626,-4.7706,0;7.175,-2.5569,0;
Duplicates	CHEMBL111186_p0_t1;CHEMBL111186_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p0_t1.sdf