CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178090 (94252)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey LZCNWAXLJWBRJE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -2.0305

PSA 116.84

MR 60.7491

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.21496

PM7_Total_Energy_ev -3465.2354

PM7_Electronic_Energy_ev -22579.22803

PM7_Dipole_Debye 7.89081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 259.97

PM7_COSMO_Volue_cubic_ang 282.78

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.5511954060526887

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

SMILES c1cn(c(=O)nc1NC)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC

InChI 1/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/f/h11H

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

AuxInfo 1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,18,16,17,14,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3s9;d4;s7s8;s5;s6;s10;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;1.7334,-1.9976,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI178090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	LZCNWAXLJWBRJE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-2.0305
PSA	116.84
MR	60.7491
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.21496
PM7_Total_Energy_ev	-3465.2354
PM7_Electronic_Energy_ev	-22579.22803
PM7_Dipole_Debye	7.89081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	259.97
PM7_COSMO_Volue_cubic_ang	282.78
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.5511954060526887
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(methylamino)pyrimidin-2-one
SMILES	c1cn(c(=O)nc1NC)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC
InChI	1/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/f/h11H
InChI_3D	1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,18,16,17,14,15/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3s9;d4;s7s8;s5;s6;s10;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;1.7334,-1.9976,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;1.9834,-1.5646,0;1.4834,-2.4306,0;2.1664,-2.2476,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI178090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178090.sdf