CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02696_p7 (2972)

Formula C₁₅H₂₆N₃O₁₂P₂

MW 502.33

InChIKey MLWJBKPFDKRHBM-FYTFQMSJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.17

logP -1.7913

PSA 254.1

MR 108.82

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -615.81522

PM7_Total_Energy_ev -6652.2114

PM7_Electronic_Energy_ev -59983.90826

PM7_Dipole_Debye 38.51284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.952

PM7_LUMO_Energy_ev 1.286

PM7_COSMO_Area_square_ang 378.75

PM7_COSMO_Volue_cubic_ang 524.49

PM7_Electron_Affinity_ev -1.286

PM7_Ionization_Energy_ev 3.952

PM7_Energy_Gap_ev 5.238

PM7_Global_Hardness_ev 2.619

PM7_Global_Softness_ev 0.3818251240931653

PM7_Chemical_Potential_ev -1.333

PM7_Electronigativity_ev 1.333

PM7_Back_Donation_Energy_ev -0.65475

PM7_Electrophilicity_ev 0.33923043146239024

OPENEYE_Name [6-azaniumylhexoxy(oxido)phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCCCCCC[NH3+])O)O

Canonical_SMILES [NH3+]CCCCCCO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O

InChI 1/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/p-1/fC15H26N3O12P2/h16-17H/q-1

InChI_3D 1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/p+1/t10-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,14,2,15,9,7,3,5,6,8,4,18,16,17,19,24,25,20,22,27,21,26,29,28,23,30,32,31/E:(23,24)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCNNN+OOOOOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;s10;s10;s11;s12;s13;s3s4;s2s4s8;s14;d3;d4;;;s7s8;s5;s6;;;s9;s15;;d21s26s28s30;d22s27s29s30;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s24;s25;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;8.584,12.0239,0;7.9966,11.2146,0;9.1714,12.8331,0;7.4092,10.4053,0;9.7588,13.6424,0;6.8218,9.596,0;1.7348,0,0;.8674,1.5126,0;10.3462,14.4517,0;.8674,-1.4976,0;2.6023,1.5026,0;5.2814,5.7714,0;4.8376,8.5648,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;3.6628,6.9462,0;6.4562,7.39,0;3.8847,5.5495,0;6.2343,8.7867,0;5.0595,7.1681,0;4.4721,6.3588,0;5.6469,7.9774,0;-.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;2.8926,5.034,0;3.7019,4.4465,0;8.1793,12.3176,0;8.9886,11.7301,0;8.4012,10.9209,0;7.5919,11.5083,0;8.7667,13.1268,0;9.576,12.5394,0;7.8138,10.1116,0;7.0045,10.699,0;9.3542,13.9361,0;10.1634,13.3487,0;7.2264,9.3023,0;6.4171,9.8897,0;2.1675,-.2506,0;9.9416,14.7454,0;10.7509,14.158,0;.7017,5.8666,0;-1.3755,3.2875,0;10.6399,14.8564,0;

Duplicates DB02696_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.sdf

Formula	C₁₅H₂₆N₃O₁₂P₂
MW	502.33
InChIKey	MLWJBKPFDKRHBM-FYTFQMSJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.17
logP	-1.7913
PSA	254.1
MR	108.82
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-615.81522
PM7_Total_Energy_ev	-6652.2114
PM7_Electronic_Energy_ev	-59983.90826
PM7_Dipole_Debye	38.51284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.952
PM7_LUMO_Energy_ev	1.286
PM7_COSMO_Area_square_ang	378.75
PM7_COSMO_Volue_cubic_ang	524.49
PM7_Electron_Affinity_ev	-1.286
PM7_Ionization_Energy_ev	3.952
PM7_Energy_Gap_ev	5.238
PM7_Global_Hardness_ev	2.619
PM7_Global_Softness_ev	0.3818251240931653
PM7_Chemical_Potential_ev	-1.333
PM7_Electronigativity_ev	1.333
PM7_Back_Donation_Energy_ev	-0.65475
PM7_Electrophilicity_ev	0.33923043146239024
OPENEYE_Name	[6-azaniumylhexoxy(oxido)phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCCCCCC[NH3+])O)O
Canonical_SMILES	[NH3+]CCCCCCO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O
InChI	1/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/p-1/fC15H26N3O12P2/h16-17H/q-1
InChI_3D	1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/p+1/t10-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,14,2,15,9,7,3,5,6,8,4,18,16,17,19,24,25,20,22,27,21,26,29,28,23,30,32,31/E:(23,24)(25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCNNN+OOOOOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;s10;s10;s11;s12;s13;s3s4;s2s4s8;s14;d3;d4;;;s7s8;s5;s6;;;s9;s15;;d21s26s28s30;d22s27s29s30;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s24;s25;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;8.584,12.0239,0;7.9966,11.2146,0;9.1714,12.8331,0;7.4092,10.4053,0;9.7588,13.6424,0;6.8218,9.596,0;1.7348,0,0;.8674,1.5126,0;10.3462,14.4517,0;.8674,-1.4976,0;2.6023,1.5026,0;5.2814,5.7714,0;4.8376,8.5648,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;3.6628,6.9462,0;6.4562,7.39,0;3.8847,5.5495,0;6.2343,8.7867,0;5.0595,7.1681,0;4.4721,6.3588,0;5.6469,7.9774,0;-.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;2.8926,5.034,0;3.7019,4.4465,0;8.1793,12.3176,0;8.9886,11.7301,0;8.4012,10.9209,0;7.5919,11.5083,0;8.7667,13.1268,0;9.576,12.5394,0;7.8138,10.1116,0;7.0045,10.699,0;9.3542,13.9361,0;10.1634,13.3487,0;7.2264,9.3023,0;6.4171,9.8897,0;2.1675,-.2506,0;9.9416,14.7454,0;10.7509,14.158,0;.7017,5.8666,0;-1.3755,3.2875,0;10.6399,14.8564,0;
Duplicates	DB02696_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p7.sdf