CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188796 (103084)

Formula C₁₄H₁₉N₅O₆

MW 353.33

InChIKey OXTYJSXVUGJSGM-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.29

logP -1.6014

PSA 162.59

MR 85.0218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.41103

PM7_Total_Energy_ev -4678.21396

PM7_Electronic_Energy_ev -35436.43647

PM7_Dipole_Debye 9.08288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 343.61

PM7_COSMO_Volue_cubic_ang 385.12

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.0641506114374777

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

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

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

InChI 1/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/f/h17-18H

InChI_3D 1S/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/t6-,8-,9-,13-/m1/s1

AuxInfo 1/1/N:11,12,13,1,14,9,2,7,8,3,6,4,10,5,15,16,19,18,17,25,23,24,21,20,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;;;s9;s6s11s12;d1s2;s3d5;s1s3s10;s4s5;s5s6;d4;d6;s9s10;s7;s8;s13;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;s23;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0985,-2.6508,0;-3.4626,-4.0173,0;.512,-5.6468,0;-2.5972,-3.5161,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.8652,-3.5137,0;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;-2.6658,-2.4002,0;-3.5311,-2.9014,0;-3.3491,-2.2181,0;-3.7132,-3.5847,0;-3.212,-4.45,0;-3.8952,-4.2679,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.3466,-3.9488,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates ChEBI188796

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.sdf

Formula	C₁₄H₁₉N₅O₆
MW	353.33
InChIKey	OXTYJSXVUGJSGM-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.29
logP	-1.6014
PSA	162.59
MR	85.0218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.41103
PM7_Total_Energy_ev	-4678.21396
PM7_Electronic_Energy_ev	-35436.43647
PM7_Dipole_Debye	9.08288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	343.61
PM7_COSMO_Volue_cubic_ang	385.12
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.0641506114374777
OPENEYE_Name	~{N}-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-oxo-1~{H}-purin-2-yl]-2-methyl-propanamide
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc([nH]c2=O)NC(=O)C(C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
InChI	1/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/f/h17-18H
InChI_3D	1S/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/t6-,8-,9-,13-/m1/s1
AuxInfo	1/1/N:11,12,13,1,14,9,2,7,8,3,6,4,10,5,15,16,19,18,17,25,23,24,21,20,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;s7;s8;;;s9;s6s11s12;d1s2;s3d5;s1s3s10;s4s5;s5s6;d4;d6;s9s10;s7;s8;s13;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;s23;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0985,-2.6508,0;-3.4626,-4.0173,0;.512,-5.6468,0;-2.5972,-3.5161,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.8652,-3.5137,0;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;-2.6658,-2.4002,0;-3.5311,-2.9014,0;-3.3491,-2.2181,0;-3.7132,-3.5847,0;-3.212,-4.45,0;-3.8952,-4.2679,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.3466,-3.9488,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	ChEBI188796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188796.sdf