CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195553 (108592)

Formula C₁₁H₁₅N₃O₈

MW 317.25

InChIKey WWVQJTLJSQSIQJ-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.81

logP -4.7882

PSA 189.72

MR 69.62

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.89179

PM7_Total_Energy_ev -4474.25344

PM7_Electronic_Energy_ev -31061.17115

PM7_Dipole_Debye 11.8608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 287.76

PM7_COSMO_Volue_cubic_ang 327.97

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 2.945783468994324

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

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(C(=O)[O-])[NH3+])O)O)O

Canonical_SMILES OC(=O)[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)[NH3+]

InChI 1/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/f/h12-13H

InChI_3D 1S/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/p+1/t4-,5+,6+,7-,8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,10,11,6,7,8,9,5,4,14,12,13,16,22,20,21,15,18,17,19/E:(19,20)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s5;s8s10;s3s4;s2s4s9;s10;s5;d3;d4;d5;s8s9;s6;s7;s11;s1;s2;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.0754,6.1369,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.8847,5.5495,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;4.4721,6.3588,0;3.1795,7.1315,0;.8674,-1.4976,0;2.6023,1.5026,0;2.1621,5.7298,0;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;4.2893,5.2558,0;2.8926,5.034,0;2.1675,-.2506,0;4.8768,6.0651,0;4.0675,6.6525,0;4.7658,6.7635,0;.0011,5.3575,0;-1.3755,3.2875,0;4.0545,3.6556,0;

Duplicates ChEBI195553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.sdf

Formula	C₁₁H₁₅N₃O₈
MW	317.25
InChIKey	WWVQJTLJSQSIQJ-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.81
logP	-4.7882
PSA	189.72
MR	69.62
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.89179
PM7_Total_Energy_ev	-4474.25344
PM7_Electronic_Energy_ev	-31061.17115
PM7_Dipole_Debye	11.8608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	287.76
PM7_COSMO_Volue_cubic_ang	327.97
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	2.945783468994324
OPENEYE_Name	(2~{R},3~{S})-2-azaniumyl-3-[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-3-hydroxy-propanoate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)C(C(C(=O)[O-])[NH3+])O)O)O
Canonical_SMILES	OC(=O)[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)[NH3+]
InChI	1/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/f/h12-13H
InChI_3D	1S/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/p+1/t4-,5+,6+,7-,8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,10,11,6,7,8,9,5,4,14,12,13,16,22,20,21,15,18,17,19/E:(19,20)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s5;s8s10;s3s4;s2s4s9;s10;s5;d3;d4;d5;s8s9;s6;s7;s11;s1;s2;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.0754,6.1369,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.8847,5.5495,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;4.4721,6.3588,0;3.1795,7.1315,0;.8674,-1.4976,0;2.6023,1.5026,0;2.1621,5.7298,0;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;4.2893,5.2558,0;2.8926,5.034,0;2.1675,-.2506,0;4.8768,6.0651,0;4.0675,6.6525,0;4.7658,6.7635,0;.0011,5.3575,0;-1.3755,3.2875,0;4.0545,3.6556,0;
Duplicates	ChEBI195553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195553.sdf