CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110544_p0_t1 (11405)

Formula C₁₄H₂₁N₅O₃

MW 307.35

InChIKey JXSVXZZOOZZBTR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.6789

PSA 94.89

MR 89.4052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.61895

PM7_Total_Energy_ev -3818.08792

PM7_Electronic_Energy_ev -27815.13617

PM7_Dipole_Debye 5.61457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.931

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 334.01

PM7_COSMO_Volue_cubic_ang 362.89

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 6.931

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -3.3755

PM7_Electronigativity_ev 3.3755

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 1.6023063211925186

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

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

Canonical_SMILES OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)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/h6,15,20H,4-5,7-8H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/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/h6,15,20H,4-5,7-8H2,1-3H3,(H,16,17)

AuxInfo 1/1/N:8,9,10,11,12,1,7,13,3,2,4,5,6,14,16,17,15,19,18,21,20,22/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;;;;s11;;s3s8s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s13;d5;s11;s12s13;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s21;/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;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;-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;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;4.0754,-1.916,0;4.3968,1.2844,0;.4396,-1.293,0;6.2756,-5.67,0;

Duplicates CHEMBL110544_p0_t1;CHEMBL110544_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.sdf

Formula	C₁₄H₂₁N₅O₃
MW	307.35
InChIKey	JXSVXZZOOZZBTR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.6789
PSA	94.89
MR	89.4052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.61895
PM7_Total_Energy_ev	-3818.08792
PM7_Electronic_Energy_ev	-27815.13617
PM7_Dipole_Debye	5.61457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.931
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	334.01
PM7_COSMO_Volue_cubic_ang	362.89
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	6.931
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-3.3755
PM7_Electronigativity_ev	3.3755
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	1.6023063211925186
OPENEYE_Name	6-~{tert}-butyl-3-(2-hydroxyethoxymethyl)-2,5-dihydro-1~{H}-imidazo[1,2-a]purin-9-one
SMILES	c1c([nH]c2n1c(=O)c3c(n2)N(CN3)COCCO)C(C)(C)C
Canonical_SMILES	OCCOCN1CNc2c1nc1[nH]c(cn1c2=O)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/h6,15,20H,4-5,7-8H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/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/h6,15,20H,4-5,7-8H2,1-3H3,(H,16,17)
AuxInfo	1/1/N:8,9,10,11,12,1,7,13,3,2,4,5,6,14,16,17,15,19,18,21,20,22/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;;;;;s11;;s3s8s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s13;d5;s11;s12s13;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s21;/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;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;-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;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;4.0754,-1.916,0;4.3968,1.2844,0;.4396,-1.293,0;6.2756,-5.67,0;
Duplicates	CHEMBL110544_p0_t1;CHEMBL110544_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110544_p0_t1.sdf