CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19228 (7093)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey RFCQJGFZUQFYRF-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.3277

PSA 119.83

MR 60.578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.53289

PM7_Total_Energy_ev -3464.84262

PM7_Electronic_Energy_ev -22763.54656

PM7_Dipole_Debye 9.36164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 260.96

PM7_COSMO_Volue_cubic_ang 286.97

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 2.4031206748334406

OPENEYE_Name 4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)OC

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)CO

InChI 1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/f/h11H2

InChI_3D 1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1

AuxInfo 1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,17,16,14,18,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;s7s8;s5;s10;s6s9;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;

Duplicates ChEBI19228

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	RFCQJGFZUQFYRF-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.3277
PSA	119.83
MR	60.578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.53289
PM7_Total_Energy_ev	-3464.84262
PM7_Electronic_Energy_ev	-22763.54656
PM7_Dipole_Debye	9.36164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	260.96
PM7_COSMO_Volue_cubic_ang	286.97
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	2.4031206748334406
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{R},5~{R})-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)CO
InChI	1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/f/h11H2
InChI_3D	1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,17,16,14,18,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;s7s8;s5;s10;s6s9;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;4.6543,1.9549,0;-1.0042,2.9527,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.0867,2.206,0;
Duplicates	ChEBI19228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19228.sdf