CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17226_p0 (13401)

Formula C₁₃H₁₈N₄O₈

MW 358.31

InChIKey PVPJTBAEAQVTPN-VIYAEZNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.47

logP -2.6314

PSA 197.23

MR 79.8493

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.48375

PM7_Total_Energy_ev -4947.04883

PM7_Electronic_Energy_ev -35447.45672

PM7_Dipole_Debye 3.88982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 342.58

PM7_COSMO_Volue_cubic_ang 385.83

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 3.177610084594835

OPENEYE_Name (2~{S})-2-amino-4-[[1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]amino]-4-oxo-butanoic acid

SMILES c1cn(c(=O)nc1NC(=O)CC(C(=O)O)N)C2C(C(C(O2)CO)O)O

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

InChI 1/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/f/h15,22H

InChI_3D 1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1

AuxInfo 1/1/N:1,2,11,12,13,9,3,5,7,8,10,6,4,16,17,14,15,25,19,23,24,20,22,18,21/E:(22,23)/F:1,2,11,12,13,9,3,5,7,8,10,6,4,16,17,14,15,25,19,23,24,22,20,18,21/rA:43cCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;s5;s9;s6s11;d3s4;s2s4s10;s13;s3s5;d4;d5;d6;s9s10;s6;s7;s8;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s16;s16;s17;s22;s23;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;-.9986,-3.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;.0014,-2.9976,0;-2.0522,2.4528,0;.0014,-3.9976,0;1.7348,0,0;.8674,1.5126,0;.0014,-4.9976,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;-1.4986,-4.8636,0;-.1318,2.4083,0;-1.4986,-3.1316,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.4986,-2.9976,0;.5014,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.5014,-3.9976,0;-.4316,-5.2476,0;.4344,-5.2476,0;1.3004,-1.7476,0;-1.9986,-3.1316,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates DB17226_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.sdf

Formula	C₁₃H₁₈N₄O₈
MW	358.31
InChIKey	PVPJTBAEAQVTPN-VIYAEZNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.47
logP	-2.6314
PSA	197.23
MR	79.8493
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.48375
PM7_Total_Energy_ev	-4947.04883
PM7_Electronic_Energy_ev	-35447.45672
PM7_Dipole_Debye	3.88982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	342.58
PM7_COSMO_Volue_cubic_ang	385.83
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	3.177610084594835
OPENEYE_Name	(2~{S})-2-amino-4-[[1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]amino]-4-oxo-butanoic acid
SMILES	c1cn(c(=O)nc1NC(=O)CC(C(=O)O)N)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)NC(=O)C[C@@H](C(=O)O)N
InChI	1/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/f/h15,22H
InChI_3D	1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1
AuxInfo	1/1/N:1,2,11,12,13,9,3,5,7,8,10,6,4,16,17,14,15,25,19,23,24,20,22,18,21/E:(22,23)/F:1,2,11,12,13,9,3,5,7,8,10,6,4,16,17,14,15,25,19,23,24,22,20,18,21/rA:43cCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;s5;s9;s6s11;d3s4;s2s4s10;s13;s3s5;d4;d5;d6;s9s10;s6;s7;s8;s12;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s16;s16;s17;s22;s23;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;-.9986,-3.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;.0014,-2.9976,0;-2.0522,2.4528,0;.0014,-3.9976,0;1.7348,0,0;.8674,1.5126,0;.0014,-4.9976,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;-1.4986,-4.8636,0;-.1318,2.4083,0;-1.4986,-3.1316,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-.4986,-2.9976,0;.5014,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.5014,-3.9976,0;-.4316,-5.2476,0;.4344,-5.2476,0;1.3004,-1.7476,0;-1.9986,-3.1316,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	DB17226_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p0.sdf