CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40101 (12855)

Formula C₉H₁₂FN₂O₉P

MW 342.18

InChIKey RNBMPPYRHNWTMA-KKLHHFFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.2

logP -2.5958

PSA 181.12

MR 65.1374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.30236

PM7_Total_Energy_ev -4941.71755

PM7_Electronic_Energy_ev -31754.16842

PM7_Dipole_Debye 7.79854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 291.07

PM7_COSMO_Volue_cubic_ang 331.99

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 3.194685186220781

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)F

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)[nH]c1=O)COP(=O)(O)O

InChI 1/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H

InChI_3D 1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:1,9,2,7,5,6,3,8,4,21,10,11,16,17,12,13,14,18,19,20,15,22/E:(17,18,19)/F:1,9,2,7,5,6,3,8,4,21,10,11,16,17,12,13,18,19,14,20,15,22/E:(17,18)/rA:34cCCCCCCCCCNNOOOOOOOOOFPHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;;s7s8;s5;s6;;;s9;s2;d14s18s19s20;s1;s5;s6;s7;s8;s9;s9;s10;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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-.8653,-.5012,0;-3.7868,1.4571,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates ChEBI40101

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.sdf

Formula	C₉H₁₂FN₂O₉P
MW	342.18
InChIKey	RNBMPPYRHNWTMA-KKLHHFFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.2
logP	-2.5958
PSA	181.12
MR	65.1374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.30236
PM7_Total_Energy_ev	-4941.71755
PM7_Electronic_Energy_ev	-31754.16842
PM7_Dipole_Debye	7.79854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	291.07
PM7_COSMO_Volue_cubic_ang	331.99
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	3.194685186220781
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)COP(=O)(O)O)O)O)F
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/f/h11,17-18H
InChI_3D	1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:1,9,2,7,5,6,3,8,4,21,10,11,16,17,12,13,14,18,19,20,15,22/E:(17,18,19)/F:1,9,2,7,5,6,3,8,4,21,10,11,16,17,12,13,18,19,14,20,15,22/E:(17,18)/rA:34cCCCCCCCCCNNOOOOOOOOOFPHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;;s7s8;s5;s6;;;s9;s2;d14s18s19s20;s1;s5;s6;s7;s8;s9;s9;s10;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;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-.8653,-.5012,0;-3.7868,1.4571,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	ChEBI40101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40101.sdf