CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI246422 (108695)

Formula C₉H₁₁N₂O₈P

MW 306.17

InChIKey JSRLJPSBLDHEIO-AOVPWSJJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP -1.7057

PSA 160.89

MR 64.0176

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.30663

PM7_Total_Energy_ev -4167.47271

PM7_Electronic_Energy_ev -26024.1996

PM7_Dipole_Debye 23.66795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.152

PM7_LUMO_Energy_ev 4.888

PM7_COSMO_Area_square_ang 269.86

PM7_COSMO_Volue_cubic_ang 303.9

PM7_Electron_Affinity_ev -4.888

PM7_Ionization_Energy_ev 0.152

PM7_Energy_Gap_ev 5.04

PM7_Global_Hardness_ev 2.52

PM7_Global_Softness_ev 0.3968253968253968

PM7_Chemical_Potential_ev 2.368

PM7_Electronigativity_ev -2.368

PM7_Back_Donation_Energy_ev -0.63

PM7_Electrophilicity_ev 1.112584126984127

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

SMILES c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)([O-])[O-])O

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

InChI 1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/fC9H11N2O8P/h10H/q-2

InChI_3D 1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,10,11,18,14,15,12,13,16,19,17,20/E:(15,16,17)/F:m/E:m/rA:31cCCCCCCCCCNNO-O-OOOOOOPHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;;d3;d4;;s7s8;s6;s9;s12s13d16s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s18;/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;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;-4.2843,2.3248,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2886,.5903,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.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;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;

Duplicates ChEBI246422

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.sdf

Formula	C₉H₁₁N₂O₈P
MW	306.17
InChIKey	JSRLJPSBLDHEIO-AOVPWSJJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	-1.7057
PSA	160.89
MR	64.0176
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.30663
PM7_Total_Energy_ev	-4167.47271
PM7_Electronic_Energy_ev	-26024.1996
PM7_Dipole_Debye	23.66795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.152
PM7_LUMO_Energy_ev	4.888
PM7_COSMO_Area_square_ang	269.86
PM7_COSMO_Volue_cubic_ang	303.9
PM7_Electron_Affinity_ev	-4.888
PM7_Ionization_Energy_ev	0.152
PM7_Energy_Gap_ev	5.04
PM7_Global_Hardness_ev	2.52
PM7_Global_Softness_ev	0.3968253968253968
PM7_Chemical_Potential_ev	2.368
PM7_Electronigativity_ev	-2.368
PM7_Back_Donation_Energy_ev	-0.63
PM7_Electrophilicity_ev	1.112584126984127
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)([O-])[O-])O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/fC9H11N2O8P/h10H/q-2
InChI_3D	1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,10,11,18,14,15,12,13,16,19,17,20/E:(15,16,17)/F:m/E:m/rA:31cCCCCCCCCCNNO-O-OOOOOOPHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;;d3;d4;;s7s8;s6;s9;s12s13d16s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s18;/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;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;-4.2843,2.3248,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2886,.5903,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.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;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;
Duplicates	ChEBI246422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000246250-0000246499/ChEBI246422.sdf