CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111186_p7_t0 (12159)

Formula C₁₅H₂₄N₅O₄

MW 338.39

InChIKey MYOWXQGEVBDGBX-JDKXRKSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.6663

PSA 118.28

MR 95.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.19784

PM7_Total_Energy_ev -4270.57615

PM7_Electronic_Energy_ev -33469.50247

PM7_Dipole_Debye 2.89188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -3.983

PM7_COSMO_Area_square_ang 356.35

PM7_COSMO_Volue_cubic_ang 402.64

PM7_Electron_Affinity_ev 3.983

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -7.818

PM7_Electronigativity_ev 7.818

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 7.968855801825294

OPENEYE_Name 2-[[(3~{R})-6-~{tert}-butyl-9-hydroxy-1,2-dihydroimidazo[1,2-a]purin-5-ium-3-yl]methoxy]propane-1,3-diol

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

Canonical_SMILES OCC(OCN1CNc2c1nc1[nH]c(cn1c2O)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/h4,9,16,21-23H,5-8H2,1-3H3/p+1/fC15H24N5O4/h17H/q+1

InChI_3D 1S/C15H24N5O4/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/h4,9,16-17,21-23H,5-8H2,1-3H3

AuxInfo 1/1/N:8,9,10,1,11,12,7,13,14,2,4,6,5,3,15,19,16,17,20,18,22,23,21,24/E:(1,2,3)(5,6)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;;;;;s11s12;s2s8s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s13;s5;s11;s12;s13s14;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s21;s22;s23;s16;/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;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;-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;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;4.0755,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;1.9929,2.2586,0;3.1626,-4.7706,0;7.175,-2.5569,0;.4396,-1.293,0;

Duplicates CHEMBL111186_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.sdf

Formula	C₁₅H₂₄N₅O₄
MW	338.39
InChIKey	MYOWXQGEVBDGBX-JDKXRKSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.6663
PSA	118.28
MR	95.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.19784
PM7_Total_Energy_ev	-4270.57615
PM7_Electronic_Energy_ev	-33469.50247
PM7_Dipole_Debye	2.89188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-3.983
PM7_COSMO_Area_square_ang	356.35
PM7_COSMO_Volue_cubic_ang	402.64
PM7_Electron_Affinity_ev	3.983
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-7.818
PM7_Electronigativity_ev	7.818
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	7.968855801825294
OPENEYE_Name	2-[[(3~{R})-6-~{tert}-butyl-9-hydroxy-1,2-dihydroimidazo[1,2-a]purin-5-ium-3-yl]methoxy]propane-1,3-diol
SMILES	c1c([nH+]c2n1c(c3c(n2)N(CN3)COC(CO)CO)O)C(C)(C)C
Canonical_SMILES	OCC(OCN1CNc2c1nc1[nH]c(cn1c2O)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/h4,9,16,21-23H,5-8H2,1-3H3/p+1/fC15H24N5O4/h17H/q+1
InChI_3D	1S/C15H24N5O4/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/h4,9,16-17,21-23H,5-8H2,1-3H3
AuxInfo	1/1/N:8,9,10,1,11,12,7,13,14,2,4,6,5,3,15,19,16,17,20,18,22,23,21,24/E:(1,2,3)(5,6)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;;;;;;;s11s12;s2s8s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s13;s5;s11;s12;s13s14;s1;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s21;s22;s23;s16;/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;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;-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;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;4.0755,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;1.9929,2.2586,0;3.1626,-4.7706,0;7.175,-2.5569,0;.4396,-1.293,0;
Duplicates	CHEMBL111186_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111186_p7_t0.sdf