CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190254_p7 (104349)

Formula C₁₈H₃₆N₃O₁₂

MW 486.5

InChIKey XXHCDBRWXKYSBK-DUIVAZDENA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.13

logP -9.2016

PSA 278.52

MR 106.866

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.32006

PM7_Total_Energy_ev -6772.30283

PM7_Electronic_Energy_ev -64524.87458

PM7_Dipole_Debye 28.33637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.897

PM7_LUMO_Energy_ev -8.724

PM7_COSMO_Area_square_ang 429.23

PM7_COSMO_Volue_cubic_ang 539.23

PM7_Electron_Affinity_ev 8.724

PM7_Ionization_Energy_ev 16.897

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -12.8105

PM7_Electronigativity_ev 12.8105

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 20.079396824911292

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-formyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])O)O)O

Canonical_SMILES O=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)O

InChI 1/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/p+3/fC18H36N3O12/h19-21H/q+3

InChI_3D 1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

AuxInfo 1/1/N:2,18,1,4,5,15,3,6,10,7,11,12,14,13,8,9,16,17,19,20,21,31,22,26,25,27,28,30,29,24,23,32,33/F:m/rA:69cCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;s3;s4;s5;s6;s6;s7;s8s9;s12;s10;s11;s14;s15;s4;s5;s6;d1;s3s17;s15s16;s7;s10;s11;s12;s13;s14;s18;s8s16;s9s17;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;/rC:-1.2132,2.441,0;2.4264,4.8821,0;-.8675,1.5027,0;3.2939,4.3846,0;1.5589,4.3846,0;7.7363,3.8726,0;-.8675,.4975,0;3.2939,3.3794,0;1.5589,3.3794,0;7.7451,2.8726,0;6.8688,4.37,0;;2.4264,2.8717,0;.8675,.4975,0;6.8776,2.3648,0;6.0012,3.8622,0;.8675,1.5027,0;5.7659,1.0133,0;3.8893,6.0302,0;.574,4.2119,0;8.3267,5.5199,0;-.5734,3.2096,0;0,2.0104,0;6.0012,2.8571,0;-1.4629,-1.1481,0;9.4661,3.1899,0;5.7373,5.705,0;1.1236,-1.3417,0;3.5539,1.5333,0;1.8525,.6702,0;5.1307,.2409,0;5.0167,3.6867,0;1.2132,2.441,0;-1.706,2.5259,0;2.1054,5.2654,0;2.7475,5.2654,0;-1.3597,1.4149,0;3.7864,4.2982,0;1.3888,4.8548,0;8.2293,3.7891,0;-1.36,.5838,0;3.4668,2.9102,0;1.0667,3.4672,0;7.9193,2.4039,0;7.1886,4.7543,0;-.321,-.3833,0;2.1043,2.4893,0;1.0376,.0273,0;7.202,1.9844,0;5.8283,4.3314,0;1.3597,1.4149,0;6.1521,.6956,0;5.3798,1.3309,0;3.4191,6.2003,0;4.3595,5.8601,0;.6603,3.7194,0;.4876,4.7044,0;7.856,5.6886,0;8.7974,5.3513,0;-1.9551,-1.2359,0;9.7905,2.8095,0;5.906,6.1757,0;.9521,-1.8113,0;3.3839,1.0631,0;2.1735,.2869,0;5.3063,-.2272,0;4.0594,6.5004,0;.0815,4.1255,0;8.4954,5.9906,0;

Duplicates ChEBI190254_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.sdf

Formula	C₁₈H₃₆N₃O₁₂
MW	486.5
InChIKey	XXHCDBRWXKYSBK-DUIVAZDENA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.13
logP	-9.2016
PSA	278.52
MR	106.866
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.32006
PM7_Total_Energy_ev	-6772.30283
PM7_Electronic_Energy_ev	-64524.87458
PM7_Dipole_Debye	28.33637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.897
PM7_LUMO_Energy_ev	-8.724
PM7_COSMO_Area_square_ang	429.23
PM7_COSMO_Volue_cubic_ang	539.23
PM7_Electron_Affinity_ev	8.724
PM7_Ionization_Energy_ev	16.897
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-12.8105
PM7_Electronigativity_ev	12.8105
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	20.079396824911292
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S})-5-azaniumyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-formyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])O)O)O
Canonical_SMILES	O=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)O
InChI	1/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/p+3/fC18H36N3O12/h19-21H/q+3
InChI_3D	1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
AuxInfo	1/1/N:2,18,1,4,5,15,3,6,10,7,11,12,14,13,8,9,16,17,19,20,21,31,22,26,25,27,28,30,29,24,23,32,33/F:m/rA:69cCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;s3;s4;s5;s6;s6;s7;s8s9;s12;s10;s11;s14;s15;s4;s5;s6;d1;s3s17;s15s16;s7;s10;s11;s12;s13;s14;s18;s8s16;s9s17;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s19;s20;s21;/rC:-1.2132,2.441,0;2.4264,4.8821,0;-.8675,1.5027,0;3.2939,4.3846,0;1.5589,4.3846,0;7.7363,3.8726,0;-.8675,.4975,0;3.2939,3.3794,0;1.5589,3.3794,0;7.7451,2.8726,0;6.8688,4.37,0;;2.4264,2.8717,0;.8675,.4975,0;6.8776,2.3648,0;6.0012,3.8622,0;.8675,1.5027,0;5.7659,1.0133,0;3.8893,6.0302,0;.574,4.2119,0;8.3267,5.5199,0;-.5734,3.2096,0;0,2.0104,0;6.0012,2.8571,0;-1.4629,-1.1481,0;9.4661,3.1899,0;5.7373,5.705,0;1.1236,-1.3417,0;3.5539,1.5333,0;1.8525,.6702,0;5.1307,.2409,0;5.0167,3.6867,0;1.2132,2.441,0;-1.706,2.5259,0;2.1054,5.2654,0;2.7475,5.2654,0;-1.3597,1.4149,0;3.7864,4.2982,0;1.3888,4.8548,0;8.2293,3.7891,0;-1.36,.5838,0;3.4668,2.9102,0;1.0667,3.4672,0;7.9193,2.4039,0;7.1886,4.7543,0;-.321,-.3833,0;2.1043,2.4893,0;1.0376,.0273,0;7.202,1.9844,0;5.8283,4.3314,0;1.3597,1.4149,0;6.1521,.6956,0;5.3798,1.3309,0;3.4191,6.2003,0;4.3595,5.8601,0;.6603,3.7194,0;.4876,4.7044,0;7.856,5.6886,0;8.7974,5.3513,0;-1.9551,-1.2359,0;9.7905,2.8095,0;5.906,6.1757,0;.9521,-1.8113,0;3.3839,1.0631,0;2.1735,.2869,0;5.3063,-.2272,0;4.0594,6.5004,0;.0815,4.1255,0;8.4954,5.9906,0;
Duplicates	ChEBI190254_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p7.sdf