CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194274 (107542)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey RZJCFLSPBDUNDH-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 -2.15

logP -1.3277

PSA 119.83

MR 60.578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.0447

PM7_Total_Energy_ev -3465.08627

PM7_Electronic_Energy_ev -22758.0777

PM7_Dipole_Debye 7.3941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 259.45

PM7_COSMO_Volue_cubic_ang 284.53

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.6533355002675227

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

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

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

InChI 1/C10H15N3O5/c1-17-8-5(4-14)18-9(7(8)15)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/c1-17-8-5(4-14)18-9(7(8)15)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:9,1,2,10,7,3,6,5,8,4,13,11,12,17,16,14,18,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;s7s8;s6;s10;s5s9;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;.2075,4.7442,0;1.0743,4.2426,0;-.5345,4.074,0;.8674,3.2626,0;1.8244,6.9687,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,3.1583,0;2.739,3.7027,0;-2.9195,2.7049,0;1.2364,6.1598,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;1.2778,4.6993,0;-.8282,4.4786,0;1.3647,3.2107,0;1.4199,7.2627,0;2.2288,6.6748,0;2.1183,7.3732,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.1104,4.0375,0;-3.3519,2.956,0;

Duplicates ChEBI194274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	RZJCFLSPBDUNDH-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	-2.15
logP	-1.3277
PSA	119.83
MR	60.578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.0447
PM7_Total_Energy_ev	-3465.08627
PM7_Electronic_Energy_ev	-22758.0777
PM7_Dipole_Debye	7.3941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	259.45
PM7_COSMO_Volue_cubic_ang	284.53
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.6533355002675227
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3-hydroxy-5-(hydroxymethyl)-4-methoxy-tetrahydrofuran-2-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)OC)O
Canonical_SMILES	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
InChI	1/C10H15N3O5/c1-17-8-5(4-14)18-9(7(8)15)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/c1-17-8-5(4-14)18-9(7(8)15)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:9,1,2,10,7,3,6,5,8,4,13,11,12,17,16,14,18,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;s7s8;s6;s10;s5s9;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;.2075,4.7442,0;1.0743,4.2426,0;-.5345,4.074,0;.8674,3.2626,0;1.8244,6.9687,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,3.1583,0;2.739,3.7027,0;-2.9195,2.7049,0;1.2364,6.1598,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;1.2778,4.6993,0;-.8282,4.4786,0;1.3647,3.2107,0;1.4199,7.2627,0;2.2288,6.6748,0;2.1183,7.3732,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.1104,4.0375,0;-3.3519,2.956,0;
Duplicates	ChEBI194274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194274.sdf