CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110756_p0_t1 (11639)

Formula C₁₂H₁₇N₅O₄

MW 295.3

InChIKey YTHZIYGTGCTSPW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

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 -1.15

logP -0.9493

PSA 115.12

MR 81.07

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.79538

PM7_Total_Energy_ev -3813.37573

PM7_Electronic_Energy_ev -26290.56455

PM7_Dipole_Debye 7.32047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.069

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 308.52

PM7_COSMO_Volue_cubic_ang 330.79

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 7.069

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -3.509

PM7_Electronigativity_ev 3.509

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 1.729365308988764

OPENEYE_Name 3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-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

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

InChI 1/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-19H,3-6H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-19H,3-6H2,1H3,(H,14,15)

AuxInfo 1/1/N:8,1,9,10,7,11,3,12,2,4,5,6,14,15,13,17,16,19,20,18,21/E:(3,4)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s3;;;;s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s11;d5;s9;s10;s11s12;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s19;s20;/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;-1,0,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;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;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;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 CHEMBL110756_p0_t1;CHEMBL110756_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.sdf

Formula	C₁₂H₁₇N₅O₄
MW	295.3
InChIKey	YTHZIYGTGCTSPW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
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	-1.15
logP	-0.9493
PSA	115.12
MR	81.07
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.79538
PM7_Total_Energy_ev	-3813.37573
PM7_Electronic_Energy_ev	-26290.56455
PM7_Dipole_Debye	7.32047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.069
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	308.52
PM7_COSMO_Volue_cubic_ang	330.79
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	7.069
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-3.509
PM7_Electronigativity_ev	3.509
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	1.729365308988764
OPENEYE_Name	3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-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
Canonical_SMILES	OCC(OCN1CNc2c1nc1[nH]c(cn1c2=O)C)CO
InChI	1/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-19H,3-6H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-19H,3-6H2,1H3,(H,14,15)
AuxInfo	1/1/N:8,1,9,10,7,11,3,12,2,4,5,6,14,15,13,17,16,19,20,18,21/E:(3,4)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s3;;;;s9s10;s4d6;s2s7;s3s6;s1s5s6;s4s7s11;d5;s9;s10;s11s12;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s19;s20;/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;-1,0,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;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;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;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	CHEMBL110756_p0_t1;CHEMBL110756_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p0_t1.sdf