CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48000 (13882)

Formula C₉H₁₄N₃O₉P

MW 339.2

InChIKey JHLXDWGVSYMXPL-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 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.26

logP -1.2255

PSA 193.41

MR 67.5502

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.81055

PM7_Total_Energy_ev -4688.50512

PM7_Electronic_Energy_ev -31089.18931

PM7_Dipole_Debye 6.65675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 300.05

PM7_COSMO_Volue_cubic_ang 341.88

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.8201440582293524

OPENEYE_Name [3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]carbamic acid

SMILES c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)NC(=O)O

Canonical_SMILES OC(=O)Nc1cncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/f/h15,17-18H

InChI_3D 1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,9,2,7,3,5,6,8,4,10,12,11,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:1,9,2,7,3,5,6,8,4,10,12,11,17,18,16,13,19,20,14,21,15,22/E:(17,18)/rA:36cCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s7;s1d2;s2s3s8;s3s4;d4;;s7s8;s4;s5;s6;;;s9;d14s19s20s21;s1;s2;s5;s6;s7;s8;s9;s9;s12;s16;s17;s18;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.0006,.5911,0;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;-1.7923,-.3869,0;6.023,.9977,0;1.4985,2.4398,0;-2.9517,.8998,0;.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;-.2944,-.4041,0;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;-1.3618,1.7496,0;-3.3232,.5651,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;

Duplicates ChEBI48000

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.sdf

Formula	C₉H₁₄N₃O₉P
MW	339.2
InChIKey	JHLXDWGVSYMXPL-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	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.26
logP	-1.2255
PSA	193.41
MR	67.5502
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.81055
PM7_Total_Energy_ev	-4688.50512
PM7_Electronic_Energy_ev	-31089.18931
PM7_Dipole_Debye	6.65675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	300.05
PM7_COSMO_Volue_cubic_ang	341.88
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.8201440582293524
OPENEYE_Name	[3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]carbamic acid
SMILES	c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)NC(=O)O
Canonical_SMILES	OC(=O)Nc1cncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/f/h15,17-18H
InChI_3D	1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,9,2,7,3,5,6,8,4,10,12,11,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:1,9,2,7,3,5,6,8,4,10,12,11,17,18,16,13,19,20,14,21,15,22/E:(17,18)/rA:36cCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s7;s1d2;s2s3s8;s3s4;d4;;s7s8;s4;s5;s6;;;s9;d14s19s20s21;s1;s2;s5;s6;s7;s8;s9;s9;s12;s16;s17;s18;s19;s20;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.0006,.5911,0;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;-1.7923,-.3869,0;6.023,.9977,0;1.4985,2.4398,0;-2.9517,.8998,0;.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;-.2944,-.4041,0;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;-1.3618,1.7496,0;-3.3232,.5651,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;
Duplicates	ChEBI48000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48000.sdf