CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195554 (108593)

Formula C₁₀H₁₃N₃O₇

MW 287.23

InChIKey NVVOVEUCRYFAFM-XLPACQNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.94

logP -3.2977

PSA 167.87

MR 61.9835

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.60053

PM7_Total_Energy_ev -4030.22042

PM7_Electronic_Energy_ev -26540.13575

PM7_Dipole_Debye 6.70028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 267.59

PM7_COSMO_Volue_cubic_ang 301.83

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.92674147757537

OPENEYE_Name (2~{R})-2-[(2~{S},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-acetamide

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(=O)N)O)O)O

Canonical_SMILES NC(=O)[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O

InChI 1/C10H13N3O7/c11-8(18)6(17)7-4(15)5(16)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/f/h12H,11H2

InChI_3D 1S/C10H13N3O7/c11-8(18)6(17)7-4(15)5(16)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/t4-,5+,6+,7-,9+/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,10,8,5,9,4,13,11,12,14,18,19,20,16,15,17/F:m/rA:33cCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s5s8;s3s4;s2s4s9;s5;d3;d4;d5;s8s9;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s11;s13;s13;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.8847,5.5495,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;3.4775,6.4629,0;.8674,-1.4976,0;2.6023,1.5026,0;4.8793,5.4455,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;4.1066,4.1528,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;2.1675,-.2506,0;2.9803,6.5149,0;3.7712,6.8675,0;.7017,5.8666,0;-1.3755,3.2875,0;4.5633,4.3564,0;

Duplicates ChEBI195554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.sdf

Formula	C₁₀H₁₃N₃O₇
MW	287.23
InChIKey	NVVOVEUCRYFAFM-XLPACQNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.94
logP	-3.2977
PSA	167.87
MR	61.9835
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.60053
PM7_Total_Energy_ev	-4030.22042
PM7_Electronic_Energy_ev	-26540.13575
PM7_Dipole_Debye	6.70028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	267.59
PM7_COSMO_Volue_cubic_ang	301.83
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.92674147757537
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-acetamide
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(=O)N)O)O)O
Canonical_SMILES	NC(=O)[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O
InChI	1/C10H13N3O7/c11-8(18)6(17)7-4(15)5(16)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/f/h12H,11H2
InChI_3D	1S/C10H13N3O7/c11-8(18)6(17)7-4(15)5(16)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/t4-,5+,6+,7-,9+/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,10,8,5,9,4,13,11,12,14,18,19,20,16,15,17/F:m/rA:33cCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s5s8;s3s4;s2s4s9;s5;d3;d4;d5;s8s9;s6;s7;s10;s1;s2;s6;s7;s8;s9;s10;s11;s13;s13;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.8847,5.5495,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;3.4775,6.4629,0;.8674,-1.4976,0;2.6023,1.5026,0;4.8793,5.4455,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;4.1066,4.1528,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;2.1675,-.2506,0;2.9803,6.5149,0;3.7712,6.8675,0;.7017,5.8666,0;-1.3755,3.2875,0;4.5633,4.3564,0;
Duplicates	ChEBI195554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195554.sdf