CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15661_t0 (12575)

Formula C₁₃H₁₉N₃O₇

MW 329.31

InChIKey HTNPEHXGEKVIHG-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP -1.7153

PSA 146.37

MR 74.6998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.80515

PM7_Total_Energy_ev -4478.18197

PM7_Electronic_Energy_ev -32383.27973

PM7_Dipole_Debye 2.75659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 328.42

PM7_COSMO_Volue_cubic_ang 364.68

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.6929635005152868

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[(4~{Z})-4-hydroxyimino-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl 2-methylpropanoate

SMILES c1cn(c(=O)[nH]c1=NO)C2C(C(C(O2)COC(=O)C(C)C)O)O

Canonical_SMILES O/N=c1/ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC(=O)C(C)C

InChI 1/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/f/h14H

InChI_3D 1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,12,13,8,3,6,7,9,5,4,15,14,16,20,21,18,17,22,23,19/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;;s8;s5s10s11;w3;s3s4;s2s4s9;d4;d5;s8s9;s6;s7;s14;s5s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4775,6.4629,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2557,7.8596,0;4.8742,6.6848,0;3.2973,4.7402,0;4.065,7.2722,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;2.483,6.567,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;1.7334,-1.9976,0;3.8847,5.5495,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.962,7.4549,0;3.5494,8.2642,0;2.851,8.1533,0;5.1679,7.0894,0;4.5805,6.2801,0;5.2789,6.3911,0;2.8926,5.034,0;3.7019,4.4465,0;4.3587,7.6768,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;1.7334,-2.4976,0;

Duplicates DB15661_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.sdf

Formula	C₁₃H₁₉N₃O₇
MW	329.31
InChIKey	HTNPEHXGEKVIHG-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	-1.7153
PSA	146.37
MR	74.6998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.80515
PM7_Total_Energy_ev	-4478.18197
PM7_Electronic_Energy_ev	-32383.27973
PM7_Dipole_Debye	2.75659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	328.42
PM7_COSMO_Volue_cubic_ang	364.68
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.6929635005152868
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[(4~{Z})-4-hydroxyimino-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl 2-methylpropanoate
SMILES	c1cn(c(=O)[nH]c1=NO)C2C(C(C(O2)COC(=O)C(C)C)O)O
Canonical_SMILES	O/N=c1/ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC(=O)C(C)C
InChI	1/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/f/h14H
InChI_3D	1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,12,13,8,3,6,7,9,5,4,15,14,16,20,21,18,17,22,23,19/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;;s8;s5s10s11;w3;s3s4;s2s4s9;d4;d5;s8s9;s6;s7;s14;s5s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s20;s21;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4775,6.4629,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2557,7.8596,0;4.8742,6.6848,0;3.2973,4.7402,0;4.065,7.2722,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;2.483,6.567,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;1.7334,-1.9976,0;3.8847,5.5495,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.962,7.4549,0;3.5494,8.2642,0;2.851,8.1533,0;5.1679,7.0894,0;4.5805,6.2801,0;5.2789,6.3911,0;2.8926,5.034,0;3.7019,4.4465,0;4.3587,7.6768,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;1.7334,-2.4976,0;
Duplicates	DB15661_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15661_t0.sdf