CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17151_p0_t0 (13376)

Formula C₈H₁₄N₄O₅

MW 246.22

InChIKey LJIRBXZDQGQUOO-ACESRIFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.42

logP -2.8746

PSA 140.64

MR 64.7475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.90029

PM7_Total_Energy_ev -3392.18773

PM7_Electronic_Energy_ev -21747.09579

PM7_Dipole_Debye 9.02544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 238.64

PM7_COSMO_Volue_cubic_ang 259.23

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.320080001052299

OPENEYE_Name 6-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydro-1,3,5-triazin-4-one

SMILES C1(=NC(=O)N(CN1)C2C(C(C(O2)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNC(=NC1=O)N

InChI 1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/f/h10H,9H2

InChI_3D 1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:8,3,6,4,5,7,1,2,12,10,9,11,17,15,16,13,14/F:m/rA:31cCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;d1s2;s1s3;s2s3s7;s1;d2;s6s7;s4;s5;s8;s3;s3;s4;s5;s6;s7;s8;s8;s10;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;3.5516,-2.8201,0;3.552,-1.8186,0;2.5997,-3.1263,0;2.6003,-1.5065,0;1.085,-4.0028,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.0092,-2.3187,0;5.2922,-2.6394,0;3.9192,-.1076,0;.2195,-4.5037,0;1.9079,.4692,0;2.2272,-.0878,0;3.6545,-3.3094,0;4.0492,-1.8715,0;2.8026,-3.5832,0;2.8046,-1.0501,0;1.3355,-4.4356,0;.8346,-3.5701,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;5.5856,-3.0443,0;4.3951,.046,0;.22,-5.0037,0;

Duplicates DB17151_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.sdf

Formula	C₈H₁₄N₄O₅
MW	246.22
InChIKey	LJIRBXZDQGQUOO-ACESRIFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.42
logP	-2.8746
PSA	140.64
MR	64.7475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.90029
PM7_Total_Energy_ev	-3392.18773
PM7_Electronic_Energy_ev	-21747.09579
PM7_Dipole_Debye	9.02544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	238.64
PM7_COSMO_Volue_cubic_ang	259.23
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.320080001052299
OPENEYE_Name	6-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2-dihydro-1,3,5-triazin-4-one
SMILES	C1(=NC(=O)N(CN1)C2C(C(C(O2)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNC(=NC1=O)N
InChI	1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/f/h10H,9H2
InChI_3D	1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:8,3,6,4,5,7,1,2,12,10,9,11,17,15,16,13,14/F:m/rA:31cCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;d1s2;s1s3;s2s3s7;s1;d2;s6s7;s4;s5;s8;s3;s3;s4;s5;s6;s7;s8;s8;s10;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;3.5516,-2.8201,0;3.552,-1.8186,0;2.5997,-3.1263,0;2.6003,-1.5065,0;1.085,-4.0028,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.0092,-2.3187,0;5.2922,-2.6394,0;3.9192,-.1076,0;.2195,-4.5037,0;1.9079,.4692,0;2.2272,-.0878,0;3.6545,-3.3094,0;4.0492,-1.8715,0;2.8026,-3.5832,0;2.8046,-1.0501,0;1.3355,-4.4356,0;.8346,-3.5701,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;5.5856,-3.0443,0;4.3951,.046,0;.22,-5.0037,0;
Duplicates	DB17151_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t0.sdf