CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19702 (7162)

Formula C₁₁H₁₅N₅O₅

MW 297.27

InChIKey SLEHROROQDYRAW-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -2.1542

PSA 145.52

MR 70.4008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.51964

PM7_Total_Energy_ev -3959.66975

PM7_Electronic_Energy_ev -27829.35855

PM7_Dipole_Debye 7.85258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 284.43

PM7_COSMO_Volue_cubic_ang 319.03

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.518185788369654

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(methylamino)-1~{H}-purin-6-one

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)NC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC)[nH]c2=O

InChI 1/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/f/h12,15H

InChI_3D 1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,21,19,20,17,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates ChEBI19702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.sdf

Formula	C₁₁H₁₅N₅O₅
MW	297.27
InChIKey	SLEHROROQDYRAW-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-2.1542
PSA	145.52
MR	70.4008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.51964
PM7_Total_Energy_ev	-3959.66975
PM7_Electronic_Energy_ev	-27829.35855
PM7_Dipole_Debye	7.85258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	284.43
PM7_COSMO_Volue_cubic_ang	319.03
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.518185788369654
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(methylamino)-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)NC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC)[nH]c2=O
InChI	1/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/f/h12,15H
InChI_3D	1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,15,14,21,19,20,17,18/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10;d4;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	ChEBI19702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19702.sdf