CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02196 (2451)

Formula C₁₇H₂₇N₃O₁₇P₂

MW 607.36

InChIKey LFTYTUAZOPRMMI-CBOZPJODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 20

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.82

logP -4.259

PSA 325.48

MR 119.927

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -826.07973

PM7_Total_Energy_ev -8388.58331

PM7_Electronic_Energy_ev -79084.55041

PM7_Dipole_Debye 8.97264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 470.04

PM7_COSMO_Volue_cubic_ang 611.55

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -5.63

PM7_Electronigativity_ev 5.63

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 4.051239775051124

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C

InChI 1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/f/h18-19,29,31H

InChI_3D 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

AuxInfo 1/1/N:15,1,2,17,16,5,12,11,3,6,8,9,7,10,13,14,4,20,18,19,32,23,21,29,30,28,31,22,25,34,24,33,36,26,27,35,37,39,38/E:(29,30)(31,32)/F:15,1,2,17,16,5,12,11,3,6,8,9,7,10,13,14,4,20,18,19,32,23,21,29,30,28,31,22,34,25,33,24,36,26,27,35,37,39,38/rA:66cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;;s9;s9;s8;s10;s6;s5;s11;s12;s3s4;s2s4s13;s5s6;d3;d4;d5;;;s11s13;s12s14;s7;s8;s9;s10;s17;;;s14;s16;;d24s33s35s37;d25s34s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s28;s29;s30;s31;s32;s33;s34;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.1103,4.9829,0;8.4033,6.6854,0;9.3732,6.9287,0;9.6531,7.8888,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;8.9559,8.6129,0;.8674,2.5126,0;7.7061,7.4096,0;10.5174,4.0696,0;3.2973,4.7402,0;8.2528,10.2155,0;1.7348,0,0;.8674,1.5126,0;9.1157,5.087,0;.8674,-1.4976,0;2.6023,1.5026,0;10.6977,5.7922,0;6.9,4.5966,0;3.6628,6.9462,0;1.8666,2.4083,0;7.9789,8.377,0;11.1132,6.7415,0;10.6852,9.302,0;.4984,5.4098,0;-1.0042,2.9527,0;7.8511,11.1312,0;5.5033,4.3747,0;5.0595,7.1681,0;6.6781,5.9933,0;3.8847,5.5495,0;5.2814,5.7714,0;6.0907,5.184,0;4.4721,6.3588,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9886,6.406,0;9.4078,6.4299,0;10.1018,7.668,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;9.3714,8.8911,0;.3701,2.4607,0;7.2561,7.6276,0;10.9741,4.2731,0;10.0607,3.866,0;10.721,3.6129,0;2.8926,5.034,0;3.7019,4.4465,0;7.795,10.0146,0;8.7107,10.4163,0;2.1675,-.2506,0;8.822,4.6824,0;11.4081,7.1453,0;11.1824,9.2485,0;.7017,5.8666,0;-1.3755,3.2875,0;7.3541,11.1862,0;5.7069,3.918,0;4.8559,7.6248,0;

Duplicates DB02196

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.sdf

Formula	C₁₇H₂₇N₃O₁₇P₂
MW	607.36
InChIKey	LFTYTUAZOPRMMI-CBOZPJODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	20
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.82
logP	-4.259
PSA	325.48
MR	119.927
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-826.07973
PM7_Total_Energy_ev	-8388.58331
PM7_Electronic_Energy_ev	-79084.55041
PM7_Dipole_Debye	8.97264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	470.04
PM7_COSMO_Volue_cubic_ang	611.55
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-5.63
PM7_Electronigativity_ev	5.63
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	4.051239775051124
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/f/h18-19,29,31H
InChI_3D	1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1
AuxInfo	1/1/N:15,1,2,17,16,5,12,11,3,6,8,9,7,10,13,14,4,20,18,19,32,23,21,29,30,28,31,22,25,34,24,33,36,26,27,35,37,39,38/E:(29,30)(31,32)/F:15,1,2,17,16,5,12,11,3,6,8,9,7,10,13,14,4,20,18,19,32,23,21,29,30,28,31,22,34,25,33,24,36,26,27,35,37,39,38/rA:66cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;;s9;s9;s8;s10;s6;s5;s11;s12;s3s4;s2s4s13;s5s6;d3;d4;d5;;;s11s13;s12s14;s7;s8;s9;s10;s17;;;s14;s16;;d24s33s35s37;d25s34s36s37;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s28;s29;s30;s31;s32;s33;s34;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.1103,4.9829,0;8.4033,6.6854,0;9.3732,6.9287,0;9.6531,7.8888,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;8.9559,8.6129,0;.8674,2.5126,0;7.7061,7.4096,0;10.5174,4.0696,0;3.2973,4.7402,0;8.2528,10.2155,0;1.7348,0,0;.8674,1.5126,0;9.1157,5.087,0;.8674,-1.4976,0;2.6023,1.5026,0;10.6977,5.7922,0;6.9,4.5966,0;3.6628,6.9462,0;1.8666,2.4083,0;7.9789,8.377,0;11.1132,6.7415,0;10.6852,9.302,0;.4984,5.4098,0;-1.0042,2.9527,0;7.8511,11.1312,0;5.5033,4.3747,0;5.0595,7.1681,0;6.6781,5.9933,0;3.8847,5.5495,0;5.2814,5.7714,0;6.0907,5.184,0;4.4721,6.3588,0;-.4327,-.2506,0;-.4337,1.2538,0;7.9886,6.406,0;9.4078,6.4299,0;10.1018,7.668,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;9.3714,8.8911,0;.3701,2.4607,0;7.2561,7.6276,0;10.9741,4.2731,0;10.0607,3.866,0;10.721,3.6129,0;2.8926,5.034,0;3.7019,4.4465,0;7.795,10.0146,0;8.7107,10.4163,0;2.1675,-.2506,0;8.822,4.6824,0;11.4081,7.1453,0;11.1824,9.2485,0;.7017,5.8666,0;-1.3755,3.2875,0;7.3541,11.1862,0;5.7069,3.918,0;4.8559,7.6248,0;
Duplicates	DB02196
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02196.sdf