CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8676 (3896)

Formula C₉H₁₄N₂O₆P

MW 277.19

InChIKey QDAORZZEZZMZPB-YYOZBXDXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP -0.8732

PSA 122.8

MR 59.2609

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.2182

PM7_Total_Energy_ev -3609.65092

PM7_Electronic_Energy_ev -22403.52941

PM7_Dipole_Debye 7.29532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.796

PM7_LUMO_Energy_ev -5.767

PM7_COSMO_Area_square_ang 264.08

PM7_COSMO_Volue_cubic_ang 293.73

PM7_Electron_Affinity_ev 5.767

PM7_Ionization_Energy_ev 12.796

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -9.2815

PM7_Electronigativity_ev 9.2815

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 12.255831875088917

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

SMILES c1cnc[n+](c1)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)[n+]1cccnc1

InChI 1/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/fC9H14N2O6P/h13-14H/q+1

InChI_3D 1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/t7-,8+,9+/m0/s1

AuxInfo 1/1/N:1,2,3,5,9,4,6,7,8,10,11,14,12,15,16,17,13,18/E:(13,14,15)/F:1,2,3,5,9,4,6,7,8,10,11,14,15,16,12,17,13,18/E:(13,14)/CRV:11+1,14-1/rA:32cCCCCCCCCCNN+OOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s2d4;d3s4s8;;s7s8;s6;;;s9;d12s15s16s17;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s14;s15;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.052,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.1685,1.2538,0;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;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates ChEBI8676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.sdf

Formula	C₉H₁₄N₂O₆P
MW	277.19
InChIKey	QDAORZZEZZMZPB-YYOZBXDXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	-0.8732
PSA	122.8
MR	59.2609
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.2182
PM7_Total_Energy_ev	-3609.65092
PM7_Electronic_Energy_ev	-22403.52941
PM7_Dipole_Debye	7.29532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.796
PM7_LUMO_Energy_ev	-5.767
PM7_COSMO_Area_square_ang	264.08
PM7_COSMO_Volue_cubic_ang	293.73
PM7_Electron_Affinity_ev	5.767
PM7_Ionization_Energy_ev	12.796
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-9.2815
PM7_Electronigativity_ev	9.2815
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	12.255831875088917
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-pyrimidin-1-ium-1-yl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cnc[n+](c1)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)[n+]1cccnc1
InChI	1/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/fC9H14N2O6P/h13-14H/q+1
InChI_3D	1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/t7-,8+,9+/m0/s1
AuxInfo	1/1/N:1,2,3,5,9,4,6,7,8,10,11,14,12,15,16,17,13,18/E:(13,14,15)/F:1,2,3,5,9,4,6,7,8,10,11,14,15,16,12,17,13,18/E:(13,14)/CRV:11+1,14-1/rA:32cCCCCCCCCCNN+OOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s2d4;d3s4s8;;s7s8;s6;;;s9;d12s15s16s17;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s14;s15;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.052,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.1685,1.2538,0;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;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	ChEBI8676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8676.sdf