CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2790_p7 (831)

Formula C₂₁H₄₆N₅O₁₁

MW 544.62

InChIKey XZNUGFQTQHRASN-CKMOWDLANA-S

Entry_Date 2023-11-01

Net_Charge 5

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.99

logP -10.8427

PSA 294.7

MR 126.921

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 710.69849

PM7_Total_Energy_ev -7327.72848

PM7_Electronic_Energy_ev -74785.90277

PM7_Dipole_Debye 32.70792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.847

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 503.91

PM7_COSMO_Volue_cubic_ang 628.48

PM7_Electron_Affinity_ev -0.983

PM7_Ionization_Energy_ev -8.129

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.2883465370894327

OPENEYE_Name [(2~{R},3~{S},4~{R},4~{a}~{R},6~{S},7~{R},8~{a}~{S})-7-azaniumyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-azaniumyl-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-3-yl]-methyl-ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)[NH3+])O)O)[NH2+]C)O)[NH3+])O)O)[NH3+]

Canonical_SMILES C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)[NH3+])O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)[NH3+]

InChI 1/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/fC21H46N5O11/h22-26H/q+5

InChI_3D 1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/1/N:20,1,2,21,3,4,5,8,16,6,7,10,12,13,14,15,11,9,17,18,19,22,23,24,25,26,35,30,31,32,33,34,27,29,36,28,37/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;;s2;s8;s3;s4;s6;s7s9;s10s11;s12;s6;s5;s7;s15;;s16;s3;s4;s5;s6;s7s20;s8s18;s9s17;s16s19;s10;s12;s13;s14;s15;s21;s11s17;s18s19;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s22;s23;s24;s25;s26;/rC:-3.704,-.3613,0;.8679,-1.5035,0;-3.7128,.6387,0;-2.8365,-.8588,0;0,-1.0057,0;3.7372,-5.4757,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;-2.8452,1.1463,0;-1.9689,-.3511,0;4.7209,-5.2959,0;2.6012,.5067,0;-1.9689,.6541,0;5.0625,-4.3561,0;3.0885,-4.7079,0;;3.4748,-1.0035,0;4.4138,-3.5882,0;4.4142,2.5863,0;2.2188,-4.2142,0;-5.4338,.3213,0;-3.9561,-2.2038,0;-.5954,-2.6513,0;4.3444,-7.117,0;4.0722,1.6466,0;2.6038,-1.5046,0;.8679,.5078,0;3.4235,-3.7602,0;-3.9806,2.4781,0;6.4451,-5.5957,0;1.9555,1.2703,0;-1.3833,2.3031,0;6.1842,-3.0128,0;1.3492,-3.7205,0;-.9845,-.1755,0;4.0724,-2.6483,0;-3.8727,-.832,0;-4.197,-.2779,0;1.1888,-1.887,0;.5468,-1.8868,0;-3.887,1.1073,0;-2.5132,-1.2402,0;-.4925,-.9193,0;3.3053,-5.7276,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;-2.5276,1.5325,0;-1.7961,-.8203,0;4.7231,-5.7959,0;2.922,.8902,0;-1.4762,.5691,0;5.4959,-4.6055,0;2.7691,-5.0926,0;-.1728,.4692,0;3.9672,-.9165,0;4.8465,-3.3376,0;3.9444,2.7573,0;4.8841,2.4152,0;4.5853,3.0561,0;1.972,-4.649,0;2.4657,-3.7794,0;-5.3431,-.1704,0;-5.5245,.8131,0;-4.3404,-1.8839,0;-3.5718,-2.5237,0;-.1253,-2.8214,0;-1.0656,-2.4812,0;4.8133,-6.9435,0;3.8755,-7.2905,0;3.6023,1.8177,0;-3.8133,2.9492,0;6.6172,-6.0652,0;2.1247,1.7408,0;-.8916,2.3938,0;6.6768,-3.0985,0;.918,-3.9737,0;-5.9255,.2307,0;-4.276,-2.5881,0;-.7655,-3.1215,0;4.5179,-7.586,0;4.542,1.4756,0;

Duplicates ChEBI2790_p7;ChEBI94408_s0_p7;ChEBI95116_s0_p7;ChEBI190734_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.sdf

Formula	C₂₁H₄₆N₅O₁₁
MW	544.62
InChIKey	XZNUGFQTQHRASN-CKMOWDLANA-S
Entry_Date	2023-11-01
Net_Charge	5
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.99
logP	-10.8427
PSA	294.7
MR	126.921
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	710.69849
PM7_Total_Energy_ev	-7327.72848
PM7_Electronic_Energy_ev	-74785.90277
PM7_Dipole_Debye	32.70792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.847
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	503.91
PM7_COSMO_Volue_cubic_ang	628.48
PM7_Electron_Affinity_ev	-0.983
PM7_Ionization_Energy_ev	-8.129
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.2883465370894327
OPENEYE_Name	[(2~{R},3~{S},4~{R},4~{a}~{R},6~{S},7~{R},8~{a}~{S})-7-azaniumyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-azaniumyl-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-3-yl]-methyl-ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)[NH3+])O)O)[NH2+]C)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)[NH3+])O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+])O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)[NH3+]
InChI	1/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/fC21H46N5O11/h22-26H/q+5
InChI_3D	1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/1/N:20,1,2,21,3,4,5,8,16,6,7,10,12,13,14,15,11,9,17,18,19,22,23,24,25,26,35,30,31,32,33,34,27,29,36,28,37/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;;s2;s8;s3;s4;s6;s7s9;s10s11;s12;s6;s5;s7;s15;;s16;s3;s4;s5;s6;s7s20;s8s18;s9s17;s16s19;s10;s12;s13;s14;s15;s21;s11s17;s18s19;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s22;s23;s24;s25;s26;/rC:-3.704,-.3613,0;.8679,-1.5035,0;-3.7128,.6387,0;-2.8365,-.8588,0;0,-1.0057,0;3.7372,-5.4757,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;-2.8452,1.1463,0;-1.9689,-.3511,0;4.7209,-5.2959,0;2.6012,.5067,0;-1.9689,.6541,0;5.0625,-4.3561,0;3.0885,-4.7079,0;;3.4748,-1.0035,0;4.4138,-3.5882,0;4.4142,2.5863,0;2.2188,-4.2142,0;-5.4338,.3213,0;-3.9561,-2.2038,0;-.5954,-2.6513,0;4.3444,-7.117,0;4.0722,1.6466,0;2.6038,-1.5046,0;.8679,.5078,0;3.4235,-3.7602,0;-3.9806,2.4781,0;6.4451,-5.5957,0;1.9555,1.2703,0;-1.3833,2.3031,0;6.1842,-3.0128,0;1.3492,-3.7205,0;-.9845,-.1755,0;4.0724,-2.6483,0;-3.8727,-.832,0;-4.197,-.2779,0;1.1888,-1.887,0;.5468,-1.8868,0;-3.887,1.1073,0;-2.5132,-1.2402,0;-.4925,-.9193,0;3.3053,-5.7276,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;-2.5276,1.5325,0;-1.7961,-.8203,0;4.7231,-5.7959,0;2.922,.8902,0;-1.4762,.5691,0;5.4959,-4.6055,0;2.7691,-5.0926,0;-.1728,.4692,0;3.9672,-.9165,0;4.8465,-3.3376,0;3.9444,2.7573,0;4.8841,2.4152,0;4.5853,3.0561,0;1.972,-4.649,0;2.4657,-3.7794,0;-5.3431,-.1704,0;-5.5245,.8131,0;-4.3404,-1.8839,0;-3.5718,-2.5237,0;-.1253,-2.8214,0;-1.0656,-2.4812,0;4.8133,-6.9435,0;3.8755,-7.2905,0;3.6023,1.8177,0;-3.8133,2.9492,0;6.6172,-6.0652,0;2.1247,1.7408,0;-.8916,2.3938,0;6.6768,-3.0985,0;.918,-3.9737,0;-5.9255,.2307,0;-4.276,-2.5881,0;-.7655,-3.1215,0;4.5179,-7.586,0;4.542,1.4756,0;
Duplicates	ChEBI2790_p7;ChEBI94408_s0_p7;ChEBI95116_s0_p7;ChEBI190734_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p7.sdf