CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13673_p7 (11450)

Formula C₁₈H₄₂N₅O₁₀

MW 488.56

InChIKey SKKLOUVUUNMCJE-CLRRDUJYNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -7.41

logP -10.909

PSA 296.5

MR 113.434

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 777.28003

PM7_Total_Energy_ev -6608.64403

PM7_Electronic_Energy_ev -66205.61718

PM7_Dipole_Debye 20.44665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.466

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 447.94

PM7_COSMO_Volue_cubic_ang 569.76

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev -9.186

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.0311430709775746

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-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(C(C(C(O3)C[NH3+])O)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@H]([C@@H]1O)O)[NH3+]

InChI 1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/fC18H42N5O10/h19-23H/q+5

InChI_3D 1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:1,17,18,2,3,14,13,4,5,8,12,10,9,11,6,7,15,16,23,19,20,21,22,31,26,30,28,27,29,25,24,32,33/F:m/rA:75cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s14;s13;s2;s3;s4;s5;s17;s13s16;s14s15;s8;s9;s10;s11;s12;s18;s6s15;s7s16;s1;s1;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;s31;s19;s20;s21;s22;s23;/rC:2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;6.0012,2.857,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.8687,2.3595,0;2.4264,2.8717,0;7.7362,2.857,0;-.8675,1.5027,0;7.7362,3.8622,0;6.0012,3.8622,0;.8675,1.5027,0;8.0819,4.8006,0;-1.2132,2.441,0;3.8893,6.0302,0;-.1648,4.0824,0;1.1236,-1.3417,0;5.4059,1.2114,0;8.4276,5.7389,0;0,2.0104,0;6.8687,4.3699,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.9923,1.0179,0;3.5539,1.5333,0;9.4599,3.1593,0;-1.5589,3.3794,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;5.5087,2.9434,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;6.5477,1.9762,0;2.1043,2.4893,0;7.9063,2.3869,0;-1.3597,1.4149,0;8.2284,3.7744,0;5.8283,4.3314,0;1.3597,1.4149,0;7.6127,4.9734,0;8.5511,4.6277,0;-1.6824,2.2682,0;-.744,2.6139,0;3.4191,6.2003,0;4.3595,5.8601,0;-.0784,3.5899,0;-.2511,4.5749,0;.7402,-1.6627,0;1.4446,-1.725,0;5.876,1.0413,0;4.9357,1.3815,0;7.9585,5.9118,0;8.8968,5.5661,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.8208,.5482,0;3.3839,1.0631,0;9.7809,2.7759,0;-2.0517,3.4643,0;4.0594,6.5004,0;-.6573,3.996,0;1.5069,-1.0206,0;5.2358,.7412,0;8.6005,6.2081,0;

Duplicates DB13673_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.sdf

Formula	C₁₈H₄₂N₅O₁₀
MW	488.56
InChIKey	SKKLOUVUUNMCJE-CLRRDUJYNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-7.41
logP	-10.909
PSA	296.5
MR	113.434
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	777.28003
PM7_Total_Energy_ev	-6608.64403
PM7_Electronic_Energy_ev	-66205.61718
PM7_Dipole_Debye	20.44665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.466
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	447.94
PM7_COSMO_Volue_cubic_ang	569.76
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	-9.186
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.0311430709775746
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-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(C(C(C(O3)C[NH3+])O)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@H]([C@@H]1O)O)[NH3+]
InChI	1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/fC18H42N5O10/h19-23H/q+5
InChI_3D	1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:1,17,18,2,3,14,13,4,5,8,12,10,9,11,6,7,15,16,23,19,20,21,22,31,26,30,28,27,29,25,24,32,33/F:m/rA:75cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s14;s13;s2;s3;s4;s5;s17;s13s16;s14s15;s8;s9;s10;s11;s12;s18;s6s15;s7s16;s1;s1;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;s31;s19;s20;s21;s22;s23;/rC:2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;6.0012,2.857,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.8687,2.3595,0;2.4264,2.8717,0;7.7362,2.857,0;-.8675,1.5027,0;7.7362,3.8622,0;6.0012,3.8622,0;.8675,1.5027,0;8.0819,4.8006,0;-1.2132,2.441,0;3.8893,6.0302,0;-.1648,4.0824,0;1.1236,-1.3417,0;5.4059,1.2114,0;8.4276,5.7389,0;0,2.0104,0;6.8687,4.3699,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.9923,1.0179,0;3.5539,1.5333,0;9.4599,3.1593,0;-1.5589,3.3794,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;5.5087,2.9434,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;6.5477,1.9762,0;2.1043,2.4893,0;7.9063,2.3869,0;-1.3597,1.4149,0;8.2284,3.7744,0;5.8283,4.3314,0;1.3597,1.4149,0;7.6127,4.9734,0;8.5511,4.6277,0;-1.6824,2.2682,0;-.744,2.6139,0;3.4191,6.2003,0;4.3595,5.8601,0;-.0784,3.5899,0;-.2511,4.5749,0;.7402,-1.6627,0;1.4446,-1.725,0;5.876,1.0413,0;4.9357,1.3815,0;7.9585,5.9118,0;8.8968,5.5661,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.8208,.5482,0;3.3839,1.0631,0;9.7809,2.7759,0;-2.0517,3.4643,0;4.0594,6.5004,0;-.6573,3.996,0;1.5069,-1.0206,0;5.2358,.7412,0;8.6005,6.2081,0;
Duplicates	DB13673_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13673_p7.sdf