CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1958 (429)

Formula C₁₀H₁₁N₅O₄

MW 265.23

InChIKey CWNMDMYGRVHXDR-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -1.1922

PSA 136.38

MR 61.712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.77858

PM7_Total_Energy_ev -3487.26294

PM7_Electronic_Energy_ev -22698.24339

PM7_Dipole_Debye 6.22658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 253.54

PM7_COSMO_Volue_cubic_ang 279.09

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.532894117647059

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbaldehyde

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C=O)O)O

Canonical_SMILES O=C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:6,1,2,7,3,8,9,5,4,10,15,12,11,13,14,16,18,19,17/F:m/rA:30cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s7s10;s8;s9;s1;s2;s6;s7;s8;s9;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.0735,-3.7767,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.0822,-3.3015,0;.8978,-4.4578,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI1958

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.sdf

Formula	C₁₀H₁₁N₅O₄
MW	265.23
InChIKey	CWNMDMYGRVHXDR-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-1.1922
PSA	136.38
MR	61.712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.77858
PM7_Total_Energy_ev	-3487.26294
PM7_Electronic_Energy_ev	-22698.24339
PM7_Dipole_Debye	6.22658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	253.54
PM7_COSMO_Volue_cubic_ang	279.09
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.532894117647059
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbaldehyde
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C=O)O)O
Canonical_SMILES	O=C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:6,1,2,7,3,8,9,5,4,10,15,12,11,13,14,16,18,19,17/F:m/rA:30cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s7s10;s8;s9;s1;s2;s6;s7;s8;s9;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.0735,-3.7767,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.5938,-4.5215,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.0822,-3.3015,0;.8978,-4.4578,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI1958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1958.sdf