CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28185_p7 (8078)

Formula C₁₈H₄₀N₄O₁₁

MW 488.53

InChIKey WZDRWYJKESFZMB-JQQIKDCYNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.96

logP -10.1586

PSA 289.09

MR 110.631

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 390.78739

PM7_Total_Energy_ev -6705.75871

PM7_Electronic_Energy_ev -65727.7607

PM7_Dipole_Debye 19.41871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.766

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 443.55

PM7_COSMO_Volue_cubic_ang 566.13

PM7_Electron_Affinity_ev -1.064

PM7_Ionization_Energy_ev -8.884

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.0977587798289057

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)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)CO)O)O)[NH3+])[NH3+]

Canonical_SMILES OC[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/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/fC18H40N4O11/h19-22H/q+4

InChI_3D 1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:1,17,18,2,3,13,14,4,5,8,12,10,9,11,6,7,15,16,19,20,21,22,30,31,25,29,27,26,28,24,23,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s13;s14;s2;s3;s4;s5;s13s16;s14s15;s8;s9;s10;s11;s12;s17;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;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;;6.9988,3.6925,0;3.5532,4.0831,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;7.8663,3.195,0;2.6857,3.5754,0;8.7338,3.6925,0;-.8675,1.5027,0;8.7338,4.6977,0;6.9988,4.6977,0;.8675,1.5027,0;-1.4725,3.1448,0;9.3388,6.3398,0;4.1486,6.734,0;.0945,4.7861,0;1.1236,-1.3417,0;6.4035,2.0469,0;0,2.0104,0;7.8663,5.2054,0;-1.4629,-1.1481,0;2.5912,.7997,0;8.9899,1.8533,0;3.8132,2.2371,0;10.4575,3.9947,0;-1.8182,4.0831,0;9.6846,7.2781,0;5.276,4.3904,0;1.2132,2.441,0;2.3647,5.9692,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;-.321,-.3833,0;6.5064,3.7788,0;3.7261,3.614,0;1.326,4.1709,0;-1.36,.5838,0;1.0376,.0273,0;7.5453,2.8117,0;2.3636,3.193,0;8.9039,3.2223,0;-1.3597,1.4149,0;9.2261,4.6099,0;6.826,5.1669,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.8697,6.5126,0;9.808,6.1669,0;3.6784,6.9041,0;4.6187,6.5639,0;.1809,4.2936,0;.0082,5.2786,0;.7402,-1.6627,0;1.4446,-1.725,0;6.8737,1.8768,0;5.9333,2.217,0;-1.9551,-1.2359,0;2.9122,.4164,0;8.8185,1.3836,0;3.6431,1.7669,0;10.7786,3.6114,0;-2.311,4.168,0;9.3647,7.6624,0;4.3187,7.2041,0;-.398,4.6998,0;1.5069,-1.0206,0;6.2334,1.5767,0;

Duplicates ChEBI28185_p7;ChEBI72755

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.sdf

Formula	C₁₈H₄₀N₄O₁₁
MW	488.53
InChIKey	WZDRWYJKESFZMB-JQQIKDCYNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.96
logP	-10.1586
PSA	289.09
MR	110.631
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	390.78739
PM7_Total_Energy_ev	-6705.75871
PM7_Electronic_Energy_ev	-65727.7607
PM7_Dipole_Debye	19.41871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.766
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	443.55
PM7_COSMO_Volue_cubic_ang	566.13
PM7_Electron_Affinity_ev	-1.064
PM7_Ionization_Energy_ev	-8.884
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.0977587798289057
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)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)CO)O)O)[NH3+])[NH3+]
Canonical_SMILES	OC[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/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/fC18H40N4O11/h19-22H/q+4
InChI_3D	1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:1,17,18,2,3,13,14,4,5,8,12,10,9,11,6,7,15,16,19,20,21,22,30,31,25,29,27,26,28,24,23,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s13;s14;s2;s3;s4;s5;s13s16;s14s15;s8;s9;s10;s11;s12;s17;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;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;;6.9988,3.6925,0;3.5532,4.0831,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;7.8663,3.195,0;2.6857,3.5754,0;8.7338,3.6925,0;-.8675,1.5027,0;8.7338,4.6977,0;6.9988,4.6977,0;.8675,1.5027,0;-1.4725,3.1448,0;9.3388,6.3398,0;4.1486,6.734,0;.0945,4.7861,0;1.1236,-1.3417,0;6.4035,2.0469,0;0,2.0104,0;7.8663,5.2054,0;-1.4629,-1.1481,0;2.5912,.7997,0;8.9899,1.8533,0;3.8132,2.2371,0;10.4575,3.9947,0;-1.8182,4.0831,0;9.6846,7.2781,0;5.276,4.3904,0;1.2132,2.441,0;2.3647,5.9692,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;-.321,-.3833,0;6.5064,3.7788,0;3.7261,3.614,0;1.326,4.1709,0;-1.36,.5838,0;1.0376,.0273,0;7.5453,2.8117,0;2.3636,3.193,0;8.9039,3.2223,0;-1.3597,1.4149,0;9.2261,4.6099,0;6.826,5.1669,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.8697,6.5126,0;9.808,6.1669,0;3.6784,6.9041,0;4.6187,6.5639,0;.1809,4.2936,0;.0082,5.2786,0;.7402,-1.6627,0;1.4446,-1.725,0;6.8737,1.8768,0;5.9333,2.217,0;-1.9551,-1.2359,0;2.9122,.4164,0;8.8185,1.3836,0;3.6431,1.7669,0;10.7786,3.6114,0;-2.311,4.168,0;9.3647,7.6624,0;4.3187,7.2041,0;-.398,4.6998,0;1.5069,-1.0206,0;6.2334,1.5767,0;
Duplicates	ChEBI28185_p7;ChEBI72755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p7.sdf