CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110245_p0_t1 (11067)

Formula C₁₁H₁₆N₅O₃

MW 266.28

InChIKey RPHWFNDPZCZMOR-HCMKDSRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.096

PSA 97.79

MR 76.0639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.12862

PM7_Total_Energy_ev -3375.14872

PM7_Electronic_Energy_ev -23859.52109

PM7_Dipole_Debye 5.88029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 266.3

PM7_COSMO_Volue_cubic_ang 291.99

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -7.357

PM7_Electronigativity_ev 7.357

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 8.109896463889722

OPENEYE_Name 3-(2-hydroxyethoxymethyl)-7-methyl-2,4-dihydro-1~{H}-imidazo[1,2-a]purin-5-ium-9-one

SMILES c1c(n2c([nH+]1)[nH]c3c(c2=O)NCN3COCCO)C

Canonical_SMILES OCCOCN1CNc2c1[nH]c1[nH]cc(n1c2=O)C

InChI 1/C11H15N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,13,17H,2-3,5-6H2,1H3,(H,12,14)/p+1/fC11H16N5O3/h12,14H/q+1

InChI_3D 1S/C11H16N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,12-14,17H,2-3,5-6H2,1H3

AuxInfo 1/1/N:8,9,10,1,7,11,2,4,5,6,3,13,15,14,16,12,18,17,19/F:m/rA:35cCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;s9;;s2s3s6;s1d3;s3s5;s4s7;s5s7s11;d6;s9;s10s11;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s18;/rC:;.5942,.8178,0;1.5554,-.5054,0;3.2903,.4998,0;3.2903,-.5011,0;2.4229,1.0075,0;4.8306,-.0007,0;.2852,1.7689,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;1.5554,.5054,0;.5941,-.8175,0;2.4229,-1.0029,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;-.5,0,0;5.2022,.3339,0;5.2022,-.3353,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;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;.4396,-1.293,0;2.4238,-1.5029,0;4.3968,1.2844,0;6.2756,-5.67,0;

Duplicates CHEMBL110245_p0_t1;CHEMBL110245_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.sdf

Formula	C₁₁H₁₆N₅O₃
MW	266.28
InChIKey	RPHWFNDPZCZMOR-HCMKDSRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.096
PSA	97.79
MR	76.0639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.12862
PM7_Total_Energy_ev	-3375.14872
PM7_Electronic_Energy_ev	-23859.52109
PM7_Dipole_Debye	5.88029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	266.3
PM7_COSMO_Volue_cubic_ang	291.99
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-7.357
PM7_Electronigativity_ev	7.357
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	8.109896463889722
OPENEYE_Name	3-(2-hydroxyethoxymethyl)-7-methyl-2,4-dihydro-1~{H}-imidazo[1,2-a]purin-5-ium-9-one
SMILES	c1c(n2c([nH+]1)[nH]c3c(c2=O)NCN3COCCO)C
Canonical_SMILES	OCCOCN1CNc2c1[nH]c1[nH]cc(n1c2=O)C
InChI	1/C11H15N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,13,17H,2-3,5-6H2,1H3,(H,12,14)/p+1/fC11H16N5O3/h12,14H/q+1
InChI_3D	1S/C11H16N5O3/c1-7-4-12-11-14-9-8(10(18)16(7)11)13-5-15(9)6-19-3-2-17/h4,12-14,17H,2-3,5-6H2,1H3
AuxInfo	1/1/N:8,9,10,1,7,11,2,4,5,6,3,13,15,14,16,12,18,17,19/F:m/rA:35cCCCCCCCCCCCNN+NNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;s9;;s2s3s6;s1d3;s3s5;s4s7;s5s7s11;d6;s9;s10s11;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s18;/rC:;.5942,.8178,0;1.5554,-.5054,0;3.2903,.4998,0;3.2903,-.5011,0;2.4229,1.0075,0;4.8306,-.0007,0;.2852,1.7689,0;5.4777,-4.6149,0;5.1688,-3.6638,0;4.551,-1.7616,0;1.5554,.5054,0;.5941,-.8175,0;2.4229,-1.0029,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;5.7866,-5.566,0;4.8599,-2.7127,0;-.5,0,0;5.2022,.3339,0;5.2022,-.3353,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;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;.4396,-1.293,0;2.4238,-1.5029,0;4.3968,1.2844,0;6.2756,-5.67,0;
Duplicates	CHEMBL110245_p0_t1;CHEMBL110245_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110245_p0_t1.sdf