CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178144_t0 (94300)

Formula C₉H₁₃N₅O₆

MW 287.23

InChIKey OHEMBWZZEKCBAS-GLQJTRGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.54

logP -1.1133

PSA 183.41

MR 64.668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.65125

PM7_Total_Energy_ev -3980.23387

PM7_Electronic_Energy_ev -26311.65579

PM7_Dipole_Debye 2.21671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 273.24

PM7_COSMO_Volue_cubic_ang 297.59

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -5.709

PM7_Electronigativity_ev 5.709

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 3.796910647716682

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[(6-amino-5-nitro-pyrimidin-4-yl)amino]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc(c(c(n1)NC2C(C(C(O2)CO)O)O)[N+](=O)[O-])N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Nc1ncnc(c1[N](=O)O)N

InChI 1/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/f/h13H,10H2

InChI_3D 1S/C9H14N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H,18,19)(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,3,4,8,12,10,11,13,14,20,18,19,15,16,17/E:(18,19)/F:m/E:m/CRV:14.5/rA:33cCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s3;s1d4;s3;s4s8;s2;s14;d14;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s18;s19;s20;/rC:1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;1.1435,-2.8107,0;4.427,-3.1266,0;3.0503,-.5968,0;-.643,-4.9983,0;2.1685,1.2538,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;-.6418,-5.4983,0;

Duplicates ChEBI178144_t0;ChEBI178144_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.sdf

Formula	C₉H₁₃N₅O₆
MW	287.23
InChIKey	OHEMBWZZEKCBAS-GLQJTRGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.54
logP	-1.1133
PSA	183.41
MR	64.668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.65125
PM7_Total_Energy_ev	-3980.23387
PM7_Electronic_Energy_ev	-26311.65579
PM7_Dipole_Debye	2.21671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	273.24
PM7_COSMO_Volue_cubic_ang	297.59
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-5.709
PM7_Electronigativity_ev	5.709
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	3.796910647716682
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[(6-amino-5-nitro-pyrimidin-4-yl)amino]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc(c(c(n1)NC2C(C(C(O2)CO)O)O)[N+](=O)[O-])N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Nc1ncnc(c1[N](=O)O)N
InChI	1/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/f/h13H,10H2
InChI_3D	1S/C9H14N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H,18,19)(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,3,4,8,12,10,11,13,14,20,18,19,15,16,17/E:(18,19)/F:m/E:m/CRV:14.5/rA:33cCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s3;s1d4;s3;s4s8;s2;s14;d14;s7s8;s5;s6;s9;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s18;s19;s20;/rC:1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;2.6866,-3.3099,0;2.6856,-2.3084,0;1.7351,-3.6174,0;1.7334,-1.9976,0;.2218,-4.4962,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.732,-.0024,0;1.1435,-2.8107,0;4.427,-3.1266,0;3.0503,-.5968,0;-.643,-4.9983,0;2.1685,1.2538,0;2.7902,-3.799,0;3.1828,-2.3605,0;1.9387,-4.0741,0;1.9371,-1.541,0;.4729,-4.9286,0;-.0293,-4.0638,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;4.721,-3.5311,0;3.5259,-.4426,0;-.6418,-5.4983,0;
Duplicates	ChEBI178144_t0;ChEBI178144_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178144_t0.sdf