CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03718 (4005)

Formula C₈H₁₂N₃O₉P

MW 325.17

InChIKey LRVZOSYMNMNQFR-TYGNNGOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.18

logP -3.3399

PSA 194.01

MR 62.9744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.77218

PM7_Total_Energy_ev -4538.67663

PM7_Electronic_Energy_ev -29730.17501

PM7_Dipole_Debye 4.41865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 275.42

PM7_COSMO_Volue_cubic_ang 312.19

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 3.5162819125441698

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O

InChI 1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/f/h10,16-17H

InChI_3D 1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:1,8,6,2,4,5,7,3,9,10,11,12,16,17,13,14,18,19,20,15,21/E:(16,17,18)/F:1,8,6,2,4,5,7,3,9,10,11,12,16,17,13,18,19,14,20,15,21/E:(16,17)/rA:33cCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;d1;s2s3;s3s7s9;d2;d3;;s6s7;s4;s5;;;s8;d14s18s19s20;s1;s4;s5;s6;s7;s8;s8;s10;s16;s17;s18;s19;/rC:0,1.0052,0;;1.735,0,0;3.5596,2.8121,0;3.5555,1.8106,0;2.609,3.1224,0;2.6025,1.5026,0;1.0982,4.0057,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;-1.4916,5.5198,0;2.015,2.3175,0;5.2994,2.6237,0;3.9153,.098,0;-1.1331,4.1518,0;-.1236,5.8784,0;.2349,4.5104,0;-.6284,5.0151,0;-.4337,1.2539,0;3.6646,3.3009,0;4.053,1.8613,0;2.8139,3.5785,0;2.8048,1.0454,0;1.3506,4.4373,0;.8459,3.574,0;.8675,-.9975,0;5.5946,3.0273,0;4.3904,-.0577,0;-1.633,4.1545,0;.3763,5.8756,0;

Duplicates DB03718

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.sdf

Formula	C₈H₁₂N₃O₉P
MW	325.17
InChIKey	LRVZOSYMNMNQFR-TYGNNGOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.18
logP	-3.3399
PSA	194.01
MR	62.9744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.77218
PM7_Total_Energy_ev	-4538.67663
PM7_Electronic_Energy_ev	-29730.17501
PM7_Dipole_Debye	4.41865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	275.42
PM7_COSMO_Volue_cubic_ang	312.19
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	3.5162819125441698
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O
InChI	1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/f/h10,16-17H
InChI_3D	1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,8,6,2,4,5,7,3,9,10,11,12,16,17,13,14,18,19,20,15,21/E:(16,17,18)/F:1,8,6,2,4,5,7,3,9,10,11,12,16,17,13,18,19,14,20,15,21/E:(16,17)/rA:33cCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;d1;s2s3;s3s7s9;d2;d3;;s6s7;s4;s5;;;s8;d14s18s19s20;s1;s4;s5;s6;s7;s8;s8;s10;s16;s17;s18;s19;/rC:0,1.0052,0;;1.735,0,0;3.5596,2.8121,0;3.5555,1.8106,0;2.609,3.1224,0;2.6025,1.5026,0;1.0982,4.0057,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;-1.4916,5.5198,0;2.015,2.3175,0;5.2994,2.6237,0;3.9153,.098,0;-1.1331,4.1518,0;-.1236,5.8784,0;.2349,4.5104,0;-.6284,5.0151,0;-.4337,1.2539,0;3.6646,3.3009,0;4.053,1.8613,0;2.8139,3.5785,0;2.8048,1.0454,0;1.3506,4.4373,0;.8459,3.574,0;.8675,-.9975,0;5.5946,3.0273,0;4.3904,-.0577,0;-1.633,4.1545,0;.3763,5.8756,0;
Duplicates	DB03718
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03718.sdf