CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02696_p0 (2971)

Formula C₁₅H₂₇N₃O₁₂P₂

MW 503.34

InChIKey MLWJBKPFDKRHBM-ZXPXQWFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.16

logP -0.3742

PSA 252.48

MR 107.562

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -627.47166

PM7_Total_Energy_ev -6666.16441

PM7_Electronic_Energy_ev -59516.23146

PM7_Dipole_Debye 9.9501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 389.69

PM7_COSMO_Volue_cubic_ang 546.76

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 4.047437278223157

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

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCCCCCN)O)O

Canonical_SMILES NCCCCCCO[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)/f/h17,23,25H

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)/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:10,11,12,13,1,14,2,15,9,7,3,5,6,8,4,18,16,17,19,24,25,20,27,22,26,21,29,28,23,30,32,31/rA:59cCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;-3.0321,-3.8749,0;-3.5299,-3.0077,0;-2.5342,-4.7422,0;-4.0278,-2.1404,0;-2.0364,-5.6095,0;-4.5256,-1.2731,0;1.7348,0,0;.8674,1.5126,0;-1.5386,-6.4767,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2889,.5898,0;-6.3886,-.0365,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-4.2846,2.3243,0;-6.0192,1.3287,0;-2.9195,1.9549,0;-5.0235,-.4059,0;-4.654,.9592,0;-3.7868,1.4571,0;-5.5213,.4614,0;-.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;-1.8033,2.0191,0;-2.3012,2.8864,0;-2.5985,-3.626,0;-3.4657,-4.1239,0;-3.9636,-3.2566,0;-3.0963,-2.7588,0;-2.9679,-4.9911,0;-2.1006,-4.4933,0;-4.4614,-2.3893,0;-3.5941,-1.8915,0;-2.47,-5.8584,0;-1.6028,-5.3606,0;-4.9593,-1.5221,0;-4.092,-1.0242,0;2.1675,-.2506,0;-1.7896,-6.9091,0;-1.0386,-6.478,0;1.0331,5.8666,0;3.1103,3.2875,0;-4.7846,2.3256,0;-6.5191,1.3299,0;

Duplicates DB02696_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.sdf

Formula	C₁₅H₂₇N₃O₁₂P₂
MW	503.34
InChIKey	MLWJBKPFDKRHBM-ZXPXQWFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.16
logP	-0.3742
PSA	252.48
MR	107.562
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-627.47166
PM7_Total_Energy_ev	-6666.16441
PM7_Electronic_Energy_ev	-59516.23146
PM7_Dipole_Debye	9.9501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	389.69
PM7_COSMO_Volue_cubic_ang	546.76
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	4.047437278223157
OPENEYE_Name	[6-aminohexoxy(hydroxy)phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCCCCCN)O)O
Canonical_SMILES	NCCCCCCO[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)/f/h17,23,25H
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)/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:10,11,12,13,1,14,2,15,9,7,3,5,6,8,4,18,16,17,19,24,25,20,27,22,26,21,29,28,23,30,32,31/rA:59cCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;-3.0321,-3.8749,0;-3.5299,-3.0077,0;-2.5342,-4.7422,0;-4.0278,-2.1404,0;-2.0364,-5.6095,0;-4.5256,-1.2731,0;1.7348,0,0;.8674,1.5126,0;-1.5386,-6.4767,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2889,.5898,0;-6.3886,-.0365,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-4.2846,2.3243,0;-6.0192,1.3287,0;-2.9195,1.9549,0;-5.0235,-.4059,0;-4.654,.9592,0;-3.7868,1.4571,0;-5.5213,.4614,0;-.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;-1.8033,2.0191,0;-2.3012,2.8864,0;-2.5985,-3.626,0;-3.4657,-4.1239,0;-3.9636,-3.2566,0;-3.0963,-2.7588,0;-2.9679,-4.9911,0;-2.1006,-4.4933,0;-4.4614,-2.3893,0;-3.5941,-1.8915,0;-2.47,-5.8584,0;-1.6028,-5.3606,0;-4.9593,-1.5221,0;-4.092,-1.0242,0;2.1675,-.2506,0;-1.7896,-6.9091,0;-1.0386,-6.478,0;1.0331,5.8666,0;3.1103,3.2875,0;-4.7846,2.3256,0;-6.5191,1.3299,0;
Duplicates	DB02696_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02696_p0.sdf