CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43697 (13271)

Formula C₁₁H₁₅N₃O₅

MW 269.26

InChIKey NELYIRACPIJATH-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

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 -1.87

logP -1.2653

PSA 119.83

MR 63.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.88191

PM7_Total_Energy_ev -3587.80595

PM7_Electronic_Energy_ev -24524.86605

PM7_Dipole_Debye 6.83779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 261.8

PM7_COSMO_Volue_cubic_ang 294.84

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.419496166484118

OPENEYE_Name 4-amino-1-[(1~{S},3~{R},4~{R},7~{S})-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidin-2-one

SMILES c1c(c(nc(=O)n1C2C3C(C(O2)(CO3)CO)O)N)C

Canonical_SMILES Cc1cn([C@@H]2O[C@@]3([C@H]([C@H]2OC3)O)CO)c(=O)nc1N

InChI 1/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1

AuxInfo 1/1/N:10,1,11,5,2,6,7,3,8,4,9,14,12,13,19,18,15,16,17/F:m/rA:34cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s5s7;s2;s9;d3s4;s1s4s8;s3;d4;s5s6;s8s9;s7;s11;s1;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s14;s14;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.435,4.0707,0;1.2117,3.4788,0;.1528,3.7184,0;.8674,2.5126,0;-.7921,3.1174,0;-.8653,-.5012,0;-1.7774,2.9471,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.5681,4.2441,0;-.1357,2.3392,0;.9658,5.2681,0;-2.7628,2.7768,0;-.4337,1.2538,0;-.9268,4.1612,0;-.4323,4.5707,0;1.7037,3.5675,0;-.2152,4.0569,0;1.3601,2.4274,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.6923,2.4544,0;-1.8626,3.4398,0;.4344,-1.7476,0;1.3004,-1.7476,0;.6985,5.6906,0;-2.9354,2.3075,0;

Duplicates ChEBI43697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.sdf

Formula	C₁₁H₁₅N₃O₅
MW	269.26
InChIKey	NELYIRACPIJATH-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
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	-1.87
logP	-1.2653
PSA	119.83
MR	63.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.88191
PM7_Total_Energy_ev	-3587.80595
PM7_Electronic_Energy_ev	-24524.86605
PM7_Dipole_Debye	6.83779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	261.8
PM7_COSMO_Volue_cubic_ang	294.84
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.419496166484118
OPENEYE_Name	4-amino-1-[(1~{S},3~{R},4~{R},7~{S})-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2C3C(C(O2)(CO3)CO)O)N)C
Canonical_SMILES	Cc1cn([C@@H]2O[C@@]3([C@H]([C@H]2OC3)O)CO)c(=O)nc1N
InChI	1/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1
AuxInfo	1/1/N:10,1,11,5,2,6,7,3,8,4,9,14,12,13,19,18,15,16,17/F:m/rA:34cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s5s7;s2;s9;d3s4;s1s4s8;s3;d4;s5s6;s8s9;s7;s11;s1;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s14;s14;s18;s19;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.435,4.0707,0;1.2117,3.4788,0;.1528,3.7184,0;.8674,2.5126,0;-.7921,3.1174,0;-.8653,-.5012,0;-1.7774,2.9471,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.5681,4.2441,0;-.1357,2.3392,0;.9658,5.2681,0;-2.7628,2.7768,0;-.4337,1.2538,0;-.9268,4.1612,0;-.4323,4.5707,0;1.7037,3.5675,0;-.2152,4.0569,0;1.3601,2.4274,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.6923,2.4544,0;-1.8626,3.4398,0;.4344,-1.7476,0;1.3004,-1.7476,0;.6985,5.6906,0;-2.9354,2.3075,0;
Duplicates	ChEBI43697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43697.sdf