CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13270_p7 (11001)

Formula C₁₈H₄₂N₅O₈

MW 456.56

InChIKey JJCQSGDBDPYCEO-HGTHZQHONA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 13

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.14

logP -8.8506

PSA 256.04

MR 111.111

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 855.22597

PM7_Total_Energy_ev -6018.28408

PM7_Electronic_Energy_ev -59781.25396

PM7_Dipole_Debye 19.29019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.919

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 434

PM7_COSMO_Volue_cubic_ang 548.89

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev -9.653

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 1.87073969232363

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},6~{S})-3-azaniumyl-6-(azaniumylmethyl)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 C1CC(OC(C1[NH3+])OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)[NH3+])[NH3+]

InChI 1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/fC18H42N5O8/h19-23H/q+5

InChI_3D 1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:2,1,3,17,18,13,4,5,6,14,7,10,11,12,8,9,15,16,23,19,20,21,22,29,26,27,28,24,25,30,31/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;;s5;s6;s7;s7;s8s9;s2;s10;s4;s11;s13;s14;s4;s5;s6;s7;s17;s13s15;s14s16;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;s2;s3;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;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;3.5533,4.0728,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;-.366,8.838,0;1.8182,4.0831,0;2.6946,5.5805,0;-1.0214,8.0828,0;.6169,8.6537,0;1.8182,5.0883,0;-.8675,1.5027,0;-.6907,7.1335,0;.8675,1.5027,0;.9477,7.7044,0;-1.4725,3.1448,0;-2.4187,6.8568,0;1.8525,.6702,0;3.8053,2.2304,0;4.1719,6.7131,0;.2536,10.4747,0;-1.8182,4.0831,0;0,2.0104,0;.2956,6.9396,0;-2.1251,9.4408,0;2.3441,8.9355,0;.0936,4.7912,0;-3.4061,6.6987,0;1.2132,2.441,0;1.5829,6.9321,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;4.0463,4.1563,0;3.722,3.6021,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;-.7952,9.0944,0;1.326,4.1709,0;3.019,5.961,0;-1.4581,7.8392,0;.6229,9.1536,0;1.6509,5.5595,0;-1.3597,1.4149,0;-.6995,6.6336,0;1.3597,1.4149,0;1.3836,7.9493,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-2.4977,7.3505,0;-2.3396,6.3631,0;1.9388,.1777,0;2.345,.7565,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7212,10.2977,0;-.214,10.6517,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.6188,9.3618,0;2.5211,9.4031,0;-.2263,5.1755,0;-3.7214,7.0867,0;1.7661,1.1627,0;4.1252,1.8461,0;4.3462,7.1818,0;.4306,10.9423,0;-2.2874,3.9103,0;

Duplicates DB13270_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.sdf

Formula	C₁₈H₄₂N₅O₈
MW	456.56
InChIKey	JJCQSGDBDPYCEO-HGTHZQHONA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	13
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.14
logP	-8.8506
PSA	256.04
MR	111.111
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	855.22597
PM7_Total_Energy_ev	-6018.28408
PM7_Electronic_Energy_ev	-59781.25396
PM7_Dipole_Debye	19.29019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.919
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	434
PM7_COSMO_Volue_cubic_ang	548.89
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	-9.653
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	1.87073969232363
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},6~{S})-3-azaniumyl-6-(azaniumylmethyl)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	C1CC(OC(C1[NH3+])OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)[NH3+])[NH3+]
InChI	1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/fC18H42N5O8/h19-23H/q+5
InChI_3D	1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:2,1,3,17,18,13,4,5,6,14,7,10,11,12,8,9,15,16,23,19,20,21,22,29,26,27,28,24,25,30,31/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;;s5;s6;s7;s7;s8s9;s2;s10;s4;s11;s13;s14;s4;s5;s6;s7;s17;s13s15;s14s16;s10;s11;s12;s18;s8s15;s9s16;s1;s1;s2;s2;s3;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;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;3.5533,4.0728,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;-.366,8.838,0;1.8182,4.0831,0;2.6946,5.5805,0;-1.0214,8.0828,0;.6169,8.6537,0;1.8182,5.0883,0;-.8675,1.5027,0;-.6907,7.1335,0;.8675,1.5027,0;.9477,7.7044,0;-1.4725,3.1448,0;-2.4187,6.8568,0;1.8525,.6702,0;3.8053,2.2304,0;4.1719,6.7131,0;.2536,10.4747,0;-1.8182,4.0831,0;0,2.0104,0;.2956,6.9396,0;-2.1251,9.4408,0;2.3441,8.9355,0;.0936,4.7912,0;-3.4061,6.6987,0;1.2132,2.441,0;1.5829,6.9321,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;4.0463,4.1563,0;3.722,3.6021,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;-.7952,9.0944,0;1.326,4.1709,0;3.019,5.961,0;-1.4581,7.8392,0;.6229,9.1536,0;1.6509,5.5595,0;-1.3597,1.4149,0;-.6995,6.6336,0;1.3597,1.4149,0;1.3836,7.9493,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-2.4977,7.3505,0;-2.3396,6.3631,0;1.9388,.1777,0;2.345,.7565,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;.7212,10.2977,0;-.214,10.6517,0;-1.349,4.256,0;-1.9911,4.5523,0;-2.6188,9.3618,0;2.5211,9.4031,0;-.2263,5.1755,0;-3.7214,7.0867,0;1.7661,1.1627,0;4.1252,1.8461,0;4.3462,7.1818,0;.4306,10.9423,0;-2.2874,3.9103,0;
Duplicates	DB13270_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13270_p7.sdf