CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15686 (12593)

Formula C₁₂H₁₃N₅O₄

MW 291.27

InChIKey BRDWIEOJOWJCLU-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP -1.27552

PSA 149.92

MR 68.4808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.72

PM7_Total_Energy_ev -3758.55409

PM7_Electronic_Energy_ev -26504.64186

PM7_Dipole_Debye 8.50801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 280.16

PM7_COSMO_Volue_cubic_ang 317.5

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.0975876738156964

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

SMILES C(#N)C1(C(C(C(O1)CO)O)O)c2ccc3n2ncnc3N

Canonical_SMILES OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1ncnc2N

InChI 1/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

AuxInfo 1/1/N:2,3,12,1,6,4,10,5,8,9,7,11,13,17,15,14,16,21,19,20,18/F:m/rA:34cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;s2;d2;d3;;s4;;s8;s8;s1s5s9;s10;t1;d6;s6d7;s4s5s14;s7;s10s11;s8;s9;s12;s2;s3;s6;s8;s9;s10;s12;s12;s17;s17;s19;s20;s21;/rC:1.2912,-1.6286,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;4.0881,-2.4689,0;3.1088,-2.2596,0;4.5868,-1.6022,0;3.0028,-1.2637,0;5.7611,-.3047,0;.3132,-1.8371,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.9208,-.8557,0;3.547,-4.1332,0;3.0039,-3.2541,0;6.4321,.4368,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.545,-2.672,0;2.6088,-2.2599,0;4.9912,-1.8963,0;6.1318,-.6402,0;5.3903,.0308,0;.435,2.7637,0;1.301,2.7637,0;3.8814,-4.5048,0;2.5471,-3.4573,0;6.9209,.3316,0;

Duplicates DB15686

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.sdf

Formula	C₁₂H₁₃N₅O₄
MW	291.27
InChIKey	BRDWIEOJOWJCLU-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	-1.27552
PSA	149.92
MR	68.4808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.72
PM7_Total_Energy_ev	-3758.55409
PM7_Electronic_Energy_ev	-26504.64186
PM7_Dipole_Debye	8.50801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	280.16
PM7_COSMO_Volue_cubic_ang	317.5
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.0975876738156964
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile
SMILES	C(#N)C1(C(C(C(O1)CO)O)O)c2ccc3n2ncnc3N
Canonical_SMILES	OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1ncnc2N
InChI	1/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
AuxInfo	1/1/N:2,3,12,1,6,4,10,5,8,9,7,11,13,17,15,14,16,21,19,20,18/F:m/rA:34cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;s2;d2;d3;;s4;;s8;s8;s1s5s9;s10;t1;d6;s6d7;s4s5s14;s7;s10s11;s8;s9;s12;s2;s3;s6;s8;s9;s10;s12;s12;s17;s17;s19;s20;s21;/rC:1.2912,-1.6286,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;4.0881,-2.4689,0;3.1088,-2.2596,0;4.5868,-1.6022,0;3.0028,-1.2637,0;5.7611,-.3047,0;.3132,-1.8371,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.9208,-.8557,0;3.547,-4.1332,0;3.0039,-3.2541,0;6.4321,.4368,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.545,-2.672,0;2.6088,-2.2599,0;4.9912,-1.8963,0;6.1318,-.6402,0;5.3903,.0308,0;.435,2.7637,0;1.301,2.7637,0;3.8814,-4.5048,0;2.5471,-3.4573,0;6.9209,.3316,0;
Duplicates	DB15686
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15686.sdf