CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182400_p7 (97535)

Formula C₁₈H₃₈N₄O₁₁

MW 486.52

InChIKey HBCRCLMAIDWUSK-NJRKGVDKNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.69

logP -9.952

PSA 285.93

MR 109.669

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 416.83063

PM7_Total_Energy_ev -6677.9436

PM7_Electronic_Energy_ev -64938.20913

PM7_Dipole_Debye 16.44273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.221

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 437.6

PM7_COSMO_Volue_cubic_ang 560.33

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev -9.327

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.42822783317251

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

InChI 1/C18H34N4O11/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/h3-18,23,25-29H,1-2,19-22H2/p+4/fC18H38N4O11/h19-22H/q+4

InChI_3D 1S/C18H34N4O11/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/h3-18,23,25-29H,1-2,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:2,18,1,4,5,15,3,6,7,11,8,13,12,14,9,10,16,17,19,20,21,22,31,23,27,26,29,28,30,24,25,32,33/F:m/rA:71cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6;s6;s7s8;s9s10;s11;s7;s12;s15;s4;s5;s6;s7;d1;s3s16;s15s17;s8;s11;s12;s13;s14;s18;s9s16;s10s17;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;s22;s22;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:1.2132,2.441,0;-3.7039,2.6542,0;.8675,1.5027,0;-2.8364,2.1567,0;-4.5714,2.1567,0;-5.837,-3.1352,0;-.8675,.4975,0;.8675,.4975,0;-2.8364,1.1515,0;-4.5714,1.1515,0;-4.854,-3.3195,0;-6.1743,-2.1938,0;;-3.7039,.6438,0;-4.2019,-2.5546,0;-.8675,1.5027,0;-5.5221,-1.4289,0;-3.0902,-3.9061,0;-2.2411,3.8023,0;-6.2951,1.8545,0;-7.5624,-3.4272,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;-4.5326,-1.6054,0;2.5912,.7997,0;-5.4687,-4.958,0;-7.2899,-.8455,0;1.1236,-1.3417,0;-3.0596,-.1209,0;-2.455,-4.6785,0;-1.852,1.3271,0;-5.1764,-.4906,0;.8933,2.8253,0;-4.025,3.0376,0;-3.3829,3.0376,0;1.3597,1.4149,0;-2.3439,2.0704,0;-4.7415,2.6269,0;-5.8414,-3.6352,0;-1.36,.5838,0;1.0376,.0273,0;-2.6636,.6824,0;-5.0637,1.2393,0;-4.4233,-3.5733,0;-6.6088,-2.4413,0;-.321,-.3833,0;-4.0261,.2614,0;-3.7659,-2.3097,0;-1.0404,1.9719,0;-5.9537,-1.1764,0;-3.4764,-4.2238,0;-2.7041,-3.5885,0;-2.7113,3.9724,0;-1.7709,3.6322,0;-6.2088,1.362,0;-6.3815,2.347,0;-7.6458,-2.9342,0;-7.479,-3.9202,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-5.151,-5.3442,0;-7.7829,-.9289,0;.9521,-1.8113,0;-3.2297,-.5911,0;-2.6306,-5.1466,0;-2.071,4.2725,0;-6.7876,1.7682,0;-8.0554,-3.5106,0;-1.933,-.978,0;

Duplicates ChEBI182400_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.sdf

Formula	C₁₈H₃₈N₄O₁₁
MW	486.52
InChIKey	HBCRCLMAIDWUSK-NJRKGVDKNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.69
logP	-9.952
PSA	285.93
MR	109.669
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	416.83063
PM7_Total_Energy_ev	-6677.9436
PM7_Electronic_Energy_ev	-64938.20913
PM7_Dipole_Debye	16.44273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.221
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	437.6
PM7_COSMO_Volue_cubic_ang	560.33
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	-9.327
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.42822783317251
OPENEYE_Name	[(1~{R},2~{S},3~{S},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~{R},5~{S},6~{S})-3-azaniumyl-6-formyl-4,5-dihydroxy-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+])[NH3+])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)[NH3+]
InChI	1/C18H34N4O11/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/h3-18,23,25-29H,1-2,19-22H2/p+4/fC18H38N4O11/h19-22H/q+4
InChI_3D	1S/C18H34N4O11/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/h3-18,23,25-29H,1-2,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:2,18,1,4,5,15,3,6,7,11,8,13,12,14,9,10,16,17,19,20,21,22,31,23,27,26,29,28,30,24,25,32,33/F:m/rA:71cCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6;s6;s7s8;s9s10;s11;s7;s12;s15;s4;s5;s6;s7;d1;s3s16;s15s17;s8;s11;s12;s13;s14;s18;s9s16;s10s17;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;s22;s22;s26;s27;s28;s29;s30;s31;s19;s20;s21;s22;/rC:1.2132,2.441,0;-3.7039,2.6542,0;.8675,1.5027,0;-2.8364,2.1567,0;-4.5714,2.1567,0;-5.837,-3.1352,0;-.8675,.4975,0;.8675,.4975,0;-2.8364,1.1515,0;-4.5714,1.1515,0;-4.854,-3.3195,0;-6.1743,-2.1938,0;;-3.7039,.6438,0;-4.2019,-2.5546,0;-.8675,1.5027,0;-5.5221,-1.4289,0;-3.0902,-3.9061,0;-2.2411,3.8023,0;-6.2951,1.8545,0;-7.5624,-3.4272,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;-4.5326,-1.6054,0;2.5912,.7997,0;-5.4687,-4.958,0;-7.2899,-.8455,0;1.1236,-1.3417,0;-3.0596,-.1209,0;-2.455,-4.6785,0;-1.852,1.3271,0;-5.1764,-.4906,0;.8933,2.8253,0;-4.025,3.0376,0;-3.3829,3.0376,0;1.3597,1.4149,0;-2.3439,2.0704,0;-4.7415,2.6269,0;-5.8414,-3.6352,0;-1.36,.5838,0;1.0376,.0273,0;-2.6636,.6824,0;-5.0637,1.2393,0;-4.4233,-3.5733,0;-6.6088,-2.4413,0;-.321,-.3833,0;-4.0261,.2614,0;-3.7659,-2.3097,0;-1.0404,1.9719,0;-5.9537,-1.1764,0;-3.4764,-4.2238,0;-2.7041,-3.5885,0;-2.7113,3.9724,0;-1.7709,3.6322,0;-6.2088,1.362,0;-6.3815,2.347,0;-7.6458,-2.9342,0;-7.479,-3.9202,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-5.151,-5.3442,0;-7.7829,-.9289,0;.9521,-1.8113,0;-3.2297,-.5911,0;-2.6306,-5.1466,0;-2.071,4.2725,0;-6.7876,1.7682,0;-8.0554,-3.5106,0;-1.933,-.978,0;
Duplicates	ChEBI182400_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182400_p7.sdf