CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06293_s0 (5775)

Formula C₂₀H₄₀N₃O₁₁P

MW 529.52

InChIKey QGVYYLZOAMMKAH-IYZMYPAONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 28

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.61

logP 2.2291

PSA 200.79

MR 124.449

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.67734

PM7_Total_Energy_ev -6983.17018

PM7_Electronic_Energy_ev -65193.05832

PM7_Dipole_Debye 1.97829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 501.04

PM7_COSMO_Volue_cubic_ang 642.63

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.907

PM7_Global_Hardness_ev 4.9535

PM7_Global_Softness_ev 0.2018774603815484

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.238375

PM7_Electrophilicity_ev 2.2349581356616532

OPENEYE_Name 2-methoxyethyl ~{N}-[(5~{S})-5-(2-methoxyethoxycarbonylamino)-6-oxo-6-(6-phosphonooxyhexylamino)hexyl]carbamate

SMILES C(=O)(C(CCCCNC(=O)OCCOC)NC(=O)OCCOC)NCCCCCCOP(=O)(O)O

Canonical_SMILES COCCOC(=O)N[C@H](C(=O)NCCCCCCOP(=O)(O)O)CCCCNC(=O)OCCOC

InChI 1/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)/f/h21-23,27-28H

InChI_3D 1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)/t17-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,1,2,3,21,22,23,24,25,26,27,28,29,32,33,30,31,34,35/E:(27,28,29)/F:4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,1,2,3,21,22,23,24,25,26,28,29,27,32,33,30,31,34,35/E:(27,28)/rA:75cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s8;s7;s8;s9;s10;s11;;;s16;s17;s1s12;s1s13;s2s14;s3s20;d1;d2;d3;;;;s2s16;s3s17;s4s18;s5s19;s15;d27s28s29s34;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s29;/rC:;-4.4641,1.2679,0;.366,-2.366,0;-5.3301,5.768,0;1.232,-6.866,0;1,3.4641,0;1.5,4.3301,0;-1.866,-1.2321,0;.5,2.5981,0;-2.7321,-.7321,0;2,5.1962,0;-1,-1.7321,0;0,1.7321,0;-3.5981,-.2321,0;2.5,6.0622,0;-5.3301,2.768,0;1.2321,-3.866,0;-5.3301,3.768,0;1.2321,-4.866,0;-.5,-.866,0;-.5,.866,0;-4.4641,.2679,0;.366,-1.366,0;1,0,0;-3.5981,1.7679,0;-.5,-2.866,0;4,8.6603,0;4.366,7.2942,0;2.634,8.2942,0;-5.3301,1.768,0;1.2321,-2.866,0;-5.3301,4.768,0;1.2321,-5.866,0;3,6.9282,0;3.5,7.7942,0;-5.8301,5.768,0;-4.8301,5.768,0;-5.3301,6.268,0;.732,-6.866,0;1.732,-6.866,0;1.232,-7.366,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;-1.616,-.799,0;-2.116,-1.6651,0;.933,2.3481,0;.067,2.8481,0;-2.9821,-1.1651,0;-2.4821,-.299,0;1.567,5.4462,0;2.433,4.9462,0;-1.25,-2.1651,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-3.8481,-.6651,0;-3.3481,.201,0;2.067,6.3122,0;2.933,5.8122,0;-4.8301,2.7679,0;-5.8301,2.768,0;.7321,-3.866,0;1.7321,-3.866,0;-5.8301,3.768,0;-4.8301,3.768,0;1.7321,-4.866,0;.7321,-4.866,0;-.933,-.616,0;-1,.866,0;-4.8971,.0179,0;.799,-1.116,0;4.799,7.5442,0;2.201,8.0442,0;

Duplicates DB06293_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.sdf

Formula	C₂₀H₄₀N₃O₁₁P
MW	529.52
InChIKey	QGVYYLZOAMMKAH-IYZMYPAONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	28
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.61
logP	2.2291
PSA	200.79
MR	124.449
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.67734
PM7_Total_Energy_ev	-6983.17018
PM7_Electronic_Energy_ev	-65193.05832
PM7_Dipole_Debye	1.97829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	501.04
PM7_COSMO_Volue_cubic_ang	642.63
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.907
PM7_Global_Hardness_ev	4.9535
PM7_Global_Softness_ev	0.2018774603815484
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.238375
PM7_Electrophilicity_ev	2.2349581356616532
OPENEYE_Name	2-methoxyethyl ~{N}-[(5~{S})-5-(2-methoxyethoxycarbonylamino)-6-oxo-6-(6-phosphonooxyhexylamino)hexyl]carbamate
SMILES	C(=O)(C(CCCCNC(=O)OCCOC)NC(=O)OCCOC)NCCCCCCOP(=O)(O)O
Canonical_SMILES	COCCOC(=O)N[C@H](C(=O)NCCCCCCOP(=O)(O)O)CCCCNC(=O)OCCOC
InChI	1/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)/f/h21-23,27-28H
InChI_3D	1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)/t17-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,1,2,3,21,22,23,24,25,26,27,28,29,32,33,30,31,34,35/E:(27,28,29)/F:4,5,6,7,8,9,10,11,12,13,14,15,18,19,16,17,20,1,2,3,21,22,23,24,25,26,28,29,27,32,33,30,31,34,35/E:(27,28)/rA:75cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s8;s7;s8;s9;s10;s11;;;s16;s17;s1s12;s1s13;s2s14;s3s20;d1;d2;d3;;;;s2s16;s3s17;s4s18;s5s19;s15;d27s28s29s34;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s29;/rC:;-4.4641,1.2679,0;.366,-2.366,0;-5.3301,5.768,0;1.232,-6.866,0;1,3.4641,0;1.5,4.3301,0;-1.866,-1.2321,0;.5,2.5981,0;-2.7321,-.7321,0;2,5.1962,0;-1,-1.7321,0;0,1.7321,0;-3.5981,-.2321,0;2.5,6.0622,0;-5.3301,2.768,0;1.2321,-3.866,0;-5.3301,3.768,0;1.2321,-4.866,0;-.5,-.866,0;-.5,.866,0;-4.4641,.2679,0;.366,-1.366,0;1,0,0;-3.5981,1.7679,0;-.5,-2.866,0;4,8.6603,0;4.366,7.2942,0;2.634,8.2942,0;-5.3301,1.768,0;1.2321,-2.866,0;-5.3301,4.768,0;1.2321,-5.866,0;3,6.9282,0;3.5,7.7942,0;-5.8301,5.768,0;-4.8301,5.768,0;-5.3301,6.268,0;.732,-6.866,0;1.732,-6.866,0;1.232,-7.366,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;-1.616,-.799,0;-2.116,-1.6651,0;.933,2.3481,0;.067,2.8481,0;-2.9821,-1.1651,0;-2.4821,-.299,0;1.567,5.4462,0;2.433,4.9462,0;-1.25,-2.1651,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-3.8481,-.6651,0;-3.3481,.201,0;2.067,6.3122,0;2.933,5.8122,0;-4.8301,2.7679,0;-5.8301,2.768,0;.7321,-3.866,0;1.7321,-3.866,0;-5.8301,3.768,0;-4.8301,3.768,0;1.7321,-4.866,0;.7321,-4.866,0;-.933,-.616,0;-1,.866,0;-4.8971,.0179,0;.799,-1.116,0;4.799,7.5442,0;2.201,8.0442,0;
Duplicates	DB06293_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06293_s0.sdf