CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00684_p7 (752)

Formula C₁₈H₄₂N₅O₉

MW 472.56

InChIKey NLVFBUXFDBBNBW-JURMBGKLNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 5

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.27

logP -9.8798

PSA 276.27

MR 112.272

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 816.52982

PM7_Total_Energy_ev -6313.44427

PM7_Electronic_Energy_ev -62822.47304

PM7_Dipole_Debye 17.41067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.447

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 444.07

PM7_COSMO_Volue_cubic_ang 563.66

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev -9.161

PM7_Energy_Gap_ev 9.161

PM7_Global_Hardness_ev 4.5805

PM7_Global_Softness_ev 0.21831677764436197

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.145125

PM7_Electrophilicity_ev 2.021625614015937

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(CC(C(O3)C[NH3+])O)[NH3+])[NH3+]

Canonical_SMILES [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H](C[C@@H]1O)[NH3+]

InChI 1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/fC18H42N5O9/h19-23H/q+5

InChI_3D 1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:1,2,17,18,3,4,5,7,13,14,6,10,11,12,8,9,15,16,23,19,20,21,22,30,26,27,28,29,24,25,31,32/F:m/rA:74cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;s6;s8s9;s7;s10;s5;s11;s13;s14;s3;s4;s5;s6;s17;s13s15;s14s16;s7;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s19;s20;s21;s22;s23;/rC:-3.7039,2.6542,0;;-2.8364,2.1567,0;-4.5714,2.1567,0;-.8675,.4975,0;-5.837,-3.1352,0;.8675,.4975,0;-2.8364,1.1515,0;-4.5714,1.1515,0;-4.854,-3.3195,0;-6.1743,-2.1938,0;-3.7039,.6438,0;.8675,1.5027,0;-4.2019,-2.5546,0;-.8675,1.5027,0;-5.5221,-1.4289,0;1.4725,3.1448,0;-3.0902,-3.9061,0;-2.2411,3.8023,0;-6.2951,1.8545,0;-1.4629,-1.1481,0;-7.5624,-3.4272,0;1.8182,4.0831,0;0,2.0104,0;-4.5326,-1.6054,0;2.5912,.7997,0;-5.4687,-4.958,0;-7.2899,-.8455,0;-3.0596,-.1209,0;-2.455,-4.6785,0;-1.852,1.3271,0;-5.1764,-.4906,0;-4.025,3.0376,0;-3.3829,3.0376,0;.321,-.3833,0;-.321,-.3833,0;-2.3439,2.0704,0;-4.7415,2.6269,0;-1.36,.5838,0;-5.8414,-3.6352,0;1.0376,.0273,0;-2.6636,.6824,0;-5.0637,1.2393,0;-4.4233,-3.5733,0;-6.6088,-2.4413,0;-4.0261,.2614,0;1.3597,1.4149,0;-3.7659,-2.3097,0;-1.0404,1.9719,0;-5.9537,-1.1764,0;1.9417,2.9719,0;1.0033,3.3177,0;-3.4764,-4.2238,0;-2.7041,-3.5885,0;-2.7113,3.9724,0;-1.7709,3.6322,0;-6.2088,1.362,0;-6.3815,2.347,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-7.6458,-2.9342,0;-7.479,-3.9202,0;2.2874,3.9103,0;1.349,4.256,0;2.9122,.4164,0;-5.151,-5.3442,0;-7.7829,-.9289,0;-3.2297,-.5911,0;-2.6306,-5.1466,0;-2.071,4.2725,0;-6.7876,1.7682,0;-1.933,-.978,0;-8.0554,-3.5106,0;1.9911,4.5523,0;

Duplicates DB00684_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.sdf

Formula	C₁₈H₄₂N₅O₉
MW	472.56
InChIKey	NLVFBUXFDBBNBW-JURMBGKLNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	5
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.27
logP	-9.8798
PSA	276.27
MR	112.272
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	816.52982
PM7_Total_Energy_ev	-6313.44427
PM7_Electronic_Energy_ev	-62822.47304
PM7_Dipole_Debye	17.41067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.447
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	444.07
PM7_COSMO_Volue_cubic_ang	563.66
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	-9.161
PM7_Energy_Gap_ev	9.161
PM7_Global_Hardness_ev	4.5805
PM7_Global_Softness_ev	0.21831677764436197
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.145125
PM7_Electrophilicity_ev	2.021625614015937
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(CC(C(O3)C[NH3+])O)[NH3+])[NH3+]
Canonical_SMILES	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H](C[C@@H]1O)[NH3+]
InChI	1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/fC18H42N5O9/h19-23H/q+5
InChI_3D	1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:1,2,17,18,3,4,5,7,13,14,6,10,11,12,8,9,15,16,23,19,20,21,22,30,26,27,28,29,24,25,31,32/F:m/rA:74cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;s6;s8s9;s7;s10;s5;s11;s13;s14;s3;s4;s5;s6;s17;s13s15;s14s16;s7;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s19;s20;s21;s22;s23;/rC:-3.7039,2.6542,0;;-2.8364,2.1567,0;-4.5714,2.1567,0;-.8675,.4975,0;-5.837,-3.1352,0;.8675,.4975,0;-2.8364,1.1515,0;-4.5714,1.1515,0;-4.854,-3.3195,0;-6.1743,-2.1938,0;-3.7039,.6438,0;.8675,1.5027,0;-4.2019,-2.5546,0;-.8675,1.5027,0;-5.5221,-1.4289,0;1.4725,3.1448,0;-3.0902,-3.9061,0;-2.2411,3.8023,0;-6.2951,1.8545,0;-1.4629,-1.1481,0;-7.5624,-3.4272,0;1.8182,4.0831,0;0,2.0104,0;-4.5326,-1.6054,0;2.5912,.7997,0;-5.4687,-4.958,0;-7.2899,-.8455,0;-3.0596,-.1209,0;-2.455,-4.6785,0;-1.852,1.3271,0;-5.1764,-.4906,0;-4.025,3.0376,0;-3.3829,3.0376,0;.321,-.3833,0;-.321,-.3833,0;-2.3439,2.0704,0;-4.7415,2.6269,0;-1.36,.5838,0;-5.8414,-3.6352,0;1.0376,.0273,0;-2.6636,.6824,0;-5.0637,1.2393,0;-4.4233,-3.5733,0;-6.6088,-2.4413,0;-4.0261,.2614,0;1.3597,1.4149,0;-3.7659,-2.3097,0;-1.0404,1.9719,0;-5.9537,-1.1764,0;1.9417,2.9719,0;1.0033,3.3177,0;-3.4764,-4.2238,0;-2.7041,-3.5885,0;-2.7113,3.9724,0;-1.7709,3.6322,0;-6.2088,1.362,0;-6.3815,2.347,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-7.6458,-2.9342,0;-7.479,-3.9202,0;2.2874,3.9103,0;1.349,4.256,0;2.9122,.4164,0;-5.151,-5.3442,0;-7.7829,-.9289,0;-3.2297,-.5911,0;-2.6306,-5.1466,0;-2.071,4.2725,0;-6.7876,1.7682,0;-1.933,-.978,0;-8.0554,-3.5106,0;1.9911,4.5523,0;
Duplicates	DB00684_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00684_p7.sdf