CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27549 (7670)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey BCKDNMPYCIOBTA-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 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.361

PSA 128.54

MR 68.004

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.43381

PM7_Total_Energy_ev -3664.38741

PM7_Electronic_Energy_ev -24913.04914

PM7_Dipole_Debye 5.18595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 284.61

PM7_COSMO_Volue_cubic_ang 310.35

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.4000568075117372

OPENEYE_Name (2~{R},3~{S},5~{R})-5-(2-amino-6-methoxy-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(n1C3CC(C(O3)CO)O)nc(nc2OC)N

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)nc2OC

InChI 1/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,18,20,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;d4s5;s1s3s9;s5;s8s9;s7;s11;s4s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;.866,1.5,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI27549

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	BCKDNMPYCIOBTA-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	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.361
PSA	128.54
MR	68.004
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.43381
PM7_Total_Energy_ev	-3664.38741
PM7_Electronic_Energy_ev	-24913.04914
PM7_Dipole_Debye	5.18595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	284.61
PM7_COSMO_Volue_cubic_ang	310.35
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.4000568075117372
OPENEYE_Name	(2~{R},3~{S},5~{R})-5-(2-amino-6-methoxy-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)nc(nc2OC)N
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)nc2OC
InChI	1/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:10,6,11,1,7,8,9,2,3,4,5,16,12,13,14,15,19,18,20,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;d1s2;s3d5;d4s5;s1s3s9;s5;s8s9;s7;s11;s4s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;.866,1.5,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI27549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27549.sdf