CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28413 (8202)

Formula C₉H₁₄N₃O₉P

MW 339.2

InChIKey XFVULMDJZXYMSG-PEXXNLCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.4

logP -1.5268

PSA 207.4

MR 67.4474

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.52131

PM7_Total_Energy_ev -4688.54062

PM7_Electronic_Energy_ev -31030.08431

PM7_Dipole_Debye 6.26344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 300.58

PM7_COSMO_Volue_cubic_ang 339.93

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.809547108433735

OPENEYE_Name 5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxylic acid

SMILES c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)O)COP(=O)(O)O

InChI 1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/f/h15,17-18H

InChI_3D 1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,3,8,4,12,10,11,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:9,1,7,2,5,6,3,8,4,12,10,11,17,18,16,13,19,20,14,21,15,22/E:(17,18)/rA:36cCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;d4;;s7s8;s4;s5;s6;;;s9;d14s19s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;s20;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.5832,-.7024,0;6.023,.9977,0;1.4985,2.4398,0;-.1833,-1.7223,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;

Duplicates ChEBI28413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.sdf

Formula	C₉H₁₄N₃O₉P
MW	339.2
InChIKey	XFVULMDJZXYMSG-PEXXNLCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.4
logP	-1.5268
PSA	207.4
MR	67.4474
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.52131
PM7_Total_Energy_ev	-4688.54062
PM7_Electronic_Energy_ev	-31030.08431
PM7_Dipole_Debye	6.26344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	300.58
PM7_COSMO_Volue_cubic_ang	339.93
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.809547108433735
OPENEYE_Name	5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carboxylic acid
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)O)COP(=O)(O)O
InChI	1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/f/h15,17-18H
InChI_3D	1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,3,8,4,12,10,11,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:9,1,7,2,5,6,3,8,4,12,10,11,17,18,16,13,19,20,14,21,15,22/E:(17,18)/rA:36cCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;d4;;s7s8;s4;s5;s6;;;s9;d14s19s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;s19;s20;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.5832,-.7024,0;6.023,.9977,0;1.4985,2.4398,0;-.1833,-1.7223,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;
Duplicates	ChEBI28413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28413.sdf