CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17226_p7 (13402)

Formula C₁₃H₁₈N₄O₈

MW 358.31

InChIKey PVPJTBAEAQVTPN-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

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 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -6.1

logP -4.0485

PSA 198.85

MR 81.107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.64469

PM7_Total_Energy_ev -4946.03439

PM7_Electronic_Energy_ev -35833.51283

PM7_Dipole_Debye 12.57547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 338.16

PM7_COSMO_Volue_cubic_ang 379.87

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 2.851202268907563

OPENEYE_Name (2~{S})-2-azaniumyl-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-butanoate

SMILES c1cn(c(=O)nc1NC(=O)CC(C(=O)[O-])[NH3+])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)[NH3+]

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/h14-15H

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)/p+1/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:m/E:m/rA:43cCCCCCCCCCCCCCNNN+NOOOOO-OOOHHHHHHHHHHHHHHHHHH/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;s23;s24;s25;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.7334,-3.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;1.7334,-2.9976,0;-2.0522,2.4528,0;2.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;3.7334,-2.9976,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;1.8674,-4.4976,0;-.1318,2.4083,0;3.5994,-4.4976,0;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;1.7334,-3.4976,0;1.2334,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.7334,-2.4976,0;3.7334,-2.4976,0;3.7334,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;4.2334,-2.9976,0;

Duplicates DB17226_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.sdf

Formula	C₁₃H₁₈N₄O₈
MW	358.31
InChIKey	PVPJTBAEAQVTPN-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
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	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-6.1
logP	-4.0485
PSA	198.85
MR	81.107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.64469
PM7_Total_Energy_ev	-4946.03439
PM7_Electronic_Energy_ev	-35833.51283
PM7_Dipole_Debye	12.57547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	338.16
PM7_COSMO_Volue_cubic_ang	379.87
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	2.851202268907563
OPENEYE_Name	(2~{S})-2-azaniumyl-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-butanoate
SMILES	c1cn(c(=O)nc1NC(=O)CC(C(=O)[O-])[NH3+])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)[NH3+]
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/h14-15H
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)/p+1/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:m/E:m/rA:43cCCCCCCCCCCCCCNNN+NOOOOO-OOOHHHHHHHHHHHHHHHHHH/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;s23;s24;s25;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.7334,-3.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;1.7334,-2.9976,0;-2.0522,2.4528,0;2.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;3.7334,-2.9976,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;1.8674,-4.4976,0;-.1318,2.4083,0;3.5994,-4.4976,0;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;1.7334,-3.4976,0;1.2334,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.7334,-2.4976,0;3.7334,-2.4976,0;3.7334,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;4.2334,-2.9976,0;
Duplicates	DB17226_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17226_p7.sdf