CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178092 (94254)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey RTGYRFMTJZYXPD-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -1.0904

PSA 139.54

MR 67.6398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.20953

PM7_Total_Energy_ev -3664.79366

PM7_Electronic_Energy_ev -25698.56572

PM7_Dipole_Debye 1.0704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 276.93

PM7_COSMO_Volue_cubic_ang 309.2

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.665558229631369

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(6-amino-8-methyl-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N

InChI 1/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,5,8,2,6,7,4,3,9,16,13,12,14,15,20,18,19,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s5;s8;d1s3;s1d4;s2d5;s3s5s9;s4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates ChEBI178092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	RTGYRFMTJZYXPD-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-1.0904
PSA	139.54
MR	67.6398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.20953
PM7_Total_Energy_ev	-3664.79366
PM7_Electronic_Energy_ev	-25698.56572
PM7_Dipole_Debye	1.0704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	276.93
PM7_COSMO_Volue_cubic_ang	309.2
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.665558229631369
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-amino-8-methyl-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N
InChI	1/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,5,8,2,6,7,4,3,9,16,13,12,14,15,20,18,19,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s5;s8;d1s3;s1d4;s2d5;s3s5s9;s4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;3.4178,-1.0114,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	ChEBI178092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178092.sdf