CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06696_p7 (6013)

Formula C₂₂H₄₉N₆O₁₀

MW 557.66

InChIKey MKKYBZZTJQGVCD-AKILBDDLNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 87

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.39

logP -9.5925

PSA 305.37

MR 134.502

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 688.40931

PM7_Total_Energy_ev -7384.70681

PM7_Electronic_Energy_ev -79110.1249

PM7_Dipole_Debye 17.54513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.816

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 530.8

PM7_COSMO_Volue_cubic_ang 665.83

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev -9.117

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.0683674728529122

OPENEYE_Name [(2~{S},5~{R},6~{R})-5-azaniumyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-2-hydroxy-cyclohexoxy]tetrahydropyran-2-yl]methylammonium

SMILES C(=O)(C(CC[NH3+])O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(CCC(O3)C[NH3+])[NH3+])[NH3+]

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

InChI 1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+5/fC22H49N6O10/h23-28H/q+5

InChI_3D 1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+5/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

AuxInfo 1/1/N:3,2,20,21,4,18,19,14,5,6,7,22,15,8,11,12,13,9,10,1,16,17,27,26,23,24,25,28,35,36,32,33,34,29,30,31,37,38/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+NOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;;s6;s7;s8;s8;s9s10;s3;s11;s5;s12;s14;s15;;s20;s1s20;s5;s6;s8;s18;s21;s1s7;d1;s14s16;s15s17;s11;s12;s13;s19;s22;s9s16;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s36;s23;s24;s25;s26;s27;/rC:4.8986,6.1763,0;;-.8675,.4975,0;3.294,3.3691,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-.6252,8.1343,0;1.5589,3.3794,0;2.4353,4.8768,0;-1.2807,7.379,0;.3577,7.9499,0;1.5589,4.3845,0;-.8675,1.5027,0;-.95,6.4298,0;.8675,1.5027,0;.6884,7.0007,0;-1.4725,3.1448,0;-2.6779,6.1531,0;6.1736,4.6354,0;6.8112,3.8649,0;5.5361,5.4058,0;1.8525,.6702,0;3.546,1.5266,0;-.0057,9.7709,0;-1.8182,4.0831,0;7.4487,3.0945,0;3.9126,6.0094,0;5.2471,7.1136,0;0,2.0104,0;.0363,6.2358,0;-2.3844,8.7371,0;2.0848,8.2317,0;-.1657,4.0874,0;-3.6654,5.9949,0;6.3066,6.0433,0;1.2132,2.441,0;1.3236,6.2284,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;3.787,3.4525,0;3.4627,2.8984,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-1.0545,8.3906,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.7174,7.1354,0;.3636,8.4499,0;1.3916,4.8557,0;-1.3597,1.4149,0;-.9588,5.9299,0;1.3597,1.4149,0;1.1243,7.2456,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-2.757,6.6468,0;-2.5989,5.6594,0;5.7884,4.3166,0;6.5589,4.9541,0;7.1964,4.1837,0;6.4259,3.5462,0;5.1509,5.0871,0;1.9388,.1777,0;2.345,.7565,0;3.9303,1.8465,0;3.1617,1.2068,0;.4619,9.5939,0;-.4733,9.9479,0;-1.349,4.256,0;-1.9911,4.5523,0;7.8339,3.4132,0;7.0634,2.7757,0;3.5939,6.3946,0;-2.8781,8.658,0;2.2618,8.6993,0;-.4856,4.4717,0;-3.9807,6.383,0;6.2231,6.5363,0;1.7661,1.1627,0;3.8659,1.1423,0;.1713,10.2385,0;-2.2874,3.9103,0;7.7674,2.7093,0;

Duplicates DB06696_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.sdf

Formula	C₂₂H₄₉N₆O₁₀
MW	557.66
InChIKey	MKKYBZZTJQGVCD-AKILBDDLNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	87
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.39
logP	-9.5925
PSA	305.37
MR	134.502
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	688.40931
PM7_Total_Energy_ev	-7384.70681
PM7_Electronic_Energy_ev	-79110.1249
PM7_Dipole_Debye	17.54513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.816
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	530.8
PM7_COSMO_Volue_cubic_ang	665.83
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	-9.117
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.0683674728529122
OPENEYE_Name	[(2~{S},5~{R},6~{R})-5-azaniumyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-2-hydroxy-cyclohexoxy]tetrahydropyran-2-yl]methylammonium
SMILES	C(=O)(C(CC[NH3+])O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(CCC(O3)C[NH3+])[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)O)O[C@H]1O[C@H](C[NH3+])CC[C@H]1[NH3+])O
InChI	1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+5/fC22H49N6O10/h23-28H/q+5
InChI_3D	1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+5/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
AuxInfo	1/1/N:3,2,20,21,4,18,19,14,5,6,7,22,15,8,11,12,13,9,10,1,16,17,27,26,23,24,25,28,35,36,32,33,34,29,30,31,37,38/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+NOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;;s6;s7;s8;s8;s9s10;s3;s11;s5;s12;s14;s15;;s20;s1s20;s5;s6;s8;s18;s21;s1s7;d1;s14s16;s15s17;s11;s12;s13;s19;s22;s9s16;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s36;s23;s24;s25;s26;s27;/rC:4.8986,6.1763,0;;-.8675,.4975,0;3.294,3.3691,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-.6252,8.1343,0;1.5589,3.3794,0;2.4353,4.8768,0;-1.2807,7.379,0;.3577,7.9499,0;1.5589,4.3845,0;-.8675,1.5027,0;-.95,6.4298,0;.8675,1.5027,0;.6884,7.0007,0;-1.4725,3.1448,0;-2.6779,6.1531,0;6.1736,4.6354,0;6.8112,3.8649,0;5.5361,5.4058,0;1.8525,.6702,0;3.546,1.5266,0;-.0057,9.7709,0;-1.8182,4.0831,0;7.4487,3.0945,0;3.9126,6.0094,0;5.2471,7.1136,0;0,2.0104,0;.0363,6.2358,0;-2.3844,8.7371,0;2.0848,8.2317,0;-.1657,4.0874,0;-3.6654,5.9949,0;6.3066,6.0433,0;1.2132,2.441,0;1.3236,6.2284,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;3.787,3.4525,0;3.4627,2.8984,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-1.0545,8.3906,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.7174,7.1354,0;.3636,8.4499,0;1.3916,4.8557,0;-1.3597,1.4149,0;-.9588,5.9299,0;1.3597,1.4149,0;1.1243,7.2456,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-2.757,6.6468,0;-2.5989,5.6594,0;5.7884,4.3166,0;6.5589,4.9541,0;7.1964,4.1837,0;6.4259,3.5462,0;5.1509,5.0871,0;1.9388,.1777,0;2.345,.7565,0;3.9303,1.8465,0;3.1617,1.2068,0;.4619,9.5939,0;-.4733,9.9479,0;-1.349,4.256,0;-1.9911,4.5523,0;7.8339,3.4132,0;7.0634,2.7757,0;3.5939,6.3946,0;-2.8781,8.658,0;2.2618,8.6993,0;-.4856,4.4717,0;-3.9807,6.383,0;6.2231,6.5363,0;1.7661,1.1627,0;3.8659,1.1423,0;.1713,10.2385,0;-2.2874,3.9103,0;7.7674,2.7093,0;
Duplicates	DB06696_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p7.sdf