CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47876 (13852)

Formula C₁₀H₁₅N₃O₄

MW 241.25

InChIKey LUCHPKXVUGJYGU-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -0.6442

PSA 110.6

MR 59.652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.92189

PM7_Total_Energy_ev -3170.73016

PM7_Electronic_Energy_ev -20231.44772

PM7_Dipole_Debye 8.69083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 252.85

PM7_COSMO_Volue_cubic_ang 274.9

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.420996402284961

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

SMILES c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)C

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)N

InChI 1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/f/h11H2

InChI_3D 1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,16,14,15/F:m/rA:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;s7s8;s6;s10;s1;s5;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;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates ChEBI47876

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.sdf

Formula	C₁₀H₁₅N₃O₄
MW	241.25
InChIKey	LUCHPKXVUGJYGU-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-0.6442
PSA	110.6
MR	59.652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.92189
PM7_Total_Energy_ev	-3170.73016
PM7_Electronic_Energy_ev	-20231.44772
PM7_Dipole_Debye	8.69083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	252.85
PM7_COSMO_Volue_cubic_ang	274.9
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.420996402284961
OPENEYE_Name	4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)C
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)N
InChI	1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/f/h11H2
InChI_3D	1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,16,14,15/F:m/rA:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;s7s8;s6;s10;s1;s5;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;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	ChEBI47876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47876.sdf