CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11667 (9367)

Formula C₁₀H₁₂N₄O₄

MW 252.23

InChIKey DCYBPMFXJCWXNB-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -1.20292

PSA 134.39

MR 59.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.40278

PM7_Total_Energy_ev -3315.32077

PM7_Electronic_Energy_ev -21242.68915

PM7_Dipole_Debye 5.62772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 251.42

PM7_COSMO_Volue_cubic_ang 280.66

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 2.655934571246414

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carbonitrile

SMILES C(#N)C1C(C(OC1n2ccc(nc2=O)N)CO)O

Canonical_SMILES OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)n1ccc(nc1=O)N

InChI 1/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/f/h12H2

InChI_3D 1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1

AuxInfo 1/1/N:2,3,1,10,6,8,4,7,9,5,11,14,12,13,18,17,15,16/F:m/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;d2;s2;;s1;s6;s7;s6;s8;t1;d4s5;s3s5s9;s4;d5;s8s9;s7;s10;s2;s3;s6;s7;s8;s9;s10;s10;s14;s14;s17;s18;/rC:1.7947,5.0869,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;2.2036,5.9995,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB11667

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.sdf

Formula	C₁₀H₁₂N₄O₄
MW	252.23
InChIKey	DCYBPMFXJCWXNB-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-1.20292
PSA	134.39
MR	59.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.40278
PM7_Total_Energy_ev	-3315.32077
PM7_Electronic_Energy_ev	-21242.68915
PM7_Dipole_Debye	5.62772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	251.42
PM7_COSMO_Volue_cubic_ang	280.66
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	2.655934571246414
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carbonitrile
SMILES	C(#N)C1C(C(OC1n2ccc(nc2=O)N)CO)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)n1ccc(nc1=O)N
InChI	1/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/f/h12H2
InChI_3D	1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1
AuxInfo	1/1/N:2,3,1,10,6,8,4,7,9,5,11,14,12,13,18,17,15,16/F:m/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;d2;s2;;s1;s6;s7;s6;s8;t1;d4s5;s3s5s9;s4;d5;s8s9;s7;s10;s2;s3;s6;s7;s8;s9;s10;s10;s14;s14;s17;s18;/rC:1.7947,5.0869,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;2.2036,5.9995,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB11667
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11667.sdf