CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191041 (104902)

Formula C₁₀H₁₅N₃O₆

MW 273.25

InChIKey NFEXJLMYXXIWPI-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP -2.4895

PSA 151.06

MR 61.9756

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.70123

PM7_Total_Energy_ev -3760.69884

PM7_Electronic_Energy_ev -24946.82634

PM7_Dipole_Debye 8.90282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 265.35

PM7_COSMO_Volue_cubic_ang 291.94

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.7088881636205397

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

SMILES c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)O)N)CO

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

InChI 1/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/f/h11H2

InChI_3D 1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:1,9,10,2,7,5,6,3,8,4,13,11,12,18,19,16,17,14,15/F:m/rA:34cCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s6;s9;s10;s1;s5;s6;s7;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;/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;-.8653,-.5012,0;-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;-1.7307,-1.0024,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-1.73,-1.5024,0;-3.3519,2.206,0;

Duplicates ChEBI191041

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.sdf

Formula	C₁₀H₁₅N₃O₆
MW	273.25
InChIKey	NFEXJLMYXXIWPI-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	-2.4895
PSA	151.06
MR	61.9756
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.70123
PM7_Total_Energy_ev	-3760.69884
PM7_Electronic_Energy_ev	-24946.82634
PM7_Dipole_Debye	8.90282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	265.35
PM7_COSMO_Volue_cubic_ang	291.94
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.7088881636205397
OPENEYE_Name	4-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)O)N)CO
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(CO)c(nc1=O)N
InChI	1/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/f/h11H2
InChI_3D	1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:1,9,10,2,7,5,6,3,8,4,13,11,12,18,19,16,17,14,15/F:m/rA:34cCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;d3s4;s1s4s8;s3;d4;s7s8;s5;s6;s9;s10;s1;s5;s6;s7;s8;s9;s9;s10;s10;s13;s13;s16;s17;s18;s19;/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;-.8653,-.5012,0;-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;-1.7307,-1.0024,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-1.73,-1.5024,0;-3.3519,2.206,0;
Duplicates	ChEBI191041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191041.sdf