CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177803 (94053)

Formula C₉H₁₄N₄O₆

MW 274.23

InChIKey XKACFVWLVYRWGZ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.63

logP -1.1791

PSA 163.09

MR 61.0443

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.20467

PM7_Total_Energy_ev -3809.62204

PM7_Electronic_Energy_ev -24550.97047

PM7_Dipole_Debye 6.93476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 266.89

PM7_COSMO_Volue_cubic_ang 292.86

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -3.8835

PM7_Electronigativity_ev 3.8835

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 1.7728426295991537

OPENEYE_Name [5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]carbamic acid

SMILES c1nc(c(n1C2C(C(C(O2)CO)O)O)N)NC(=O)O

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

InChI 1/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/f/h17H

InChI_3D 1S/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/t3-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:9,1,7,5,6,3,2,8,4,12,10,13,11,19,17,18,14,16,15/E:(17,18)/F:9,1,7,5,6,3,2,8,4,12,10,13,11,19,17,18,16,14,15/rA:33cCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHH/rB:;d2;;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s2s4;d4;s7s8;s4;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s16;s17;s18;s19;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.1833,-1.7223,0;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;-.5889,-.8082,0;.811,-1.8282,0;1.4985,2.4398,0;-.7722,-2.5306,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;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;-1.086,-.7553,0;-.5694,-2.9876,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;

Duplicates ChEBI177803

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.sdf

Formula	C₉H₁₄N₄O₆
MW	274.23
InChIKey	XKACFVWLVYRWGZ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.63
logP	-1.1791
PSA	163.09
MR	61.0443
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.20467
PM7_Total_Energy_ev	-3809.62204
PM7_Electronic_Energy_ev	-24550.97047
PM7_Dipole_Debye	6.93476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	266.89
PM7_COSMO_Volue_cubic_ang	292.86
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-3.8835
PM7_Electronigativity_ev	3.8835
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	1.7728426295991537
OPENEYE_Name	[5-amino-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]carbamic acid
SMILES	c1nc(c(n1C2C(C(C(O2)CO)O)O)N)NC(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1N)NC(=O)O
InChI	1/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/f/h17H
InChI_3D	1S/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/t3-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:9,1,7,5,6,3,2,8,4,12,10,13,11,19,17,18,14,16,15/E:(17,18)/F:9,1,7,5,6,3,2,8,4,12,10,13,11,19,17,18,16,14,15/rA:33cCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHH/rB:;d2;;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s2s4;d4;s7s8;s4;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s16;s17;s18;s19;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.1833,-1.7223,0;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;-.5889,-.8082,0;.811,-1.8282,0;1.4985,2.4398,0;-.7722,-2.5306,0;.1257,5.4393,0;-1.3731,2.9798,0;4.2869,1.9907,0;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;-1.086,-.7553,0;-.5694,-2.9876,0;.3283,5.8964,0;-1.745,3.314,0;4.7189,2.2424,0;
Duplicates	ChEBI177803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177803.sdf