CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177756_p7 (94018)

Formula C₁₉H₄₃N₆O₁₁

MW 531.58

InChIKey XCSTZNJIQFIVPE-ZXCQCXIXNA-S

Entry_Date 2023-11-01

Net_Charge 5

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 22

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -7.85

logP -10.1057

PSA 328.59

MR 121.461

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 723.36478

PM7_Total_Energy_ev -7227.34674

PM7_Electronic_Energy_ev -75343.72612

PM7_Dipole_Debye 26.12087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -21.743

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 473.6

PM7_COSMO_Volue_cubic_ang 610.61

PM7_Electron_Affinity_ev -0.974

PM7_Ionization_Energy_ev -8.586

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.319865944560913

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

SMILES C(=O)(N)OCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)[NH3+])O

Canonical_SMILES [NH3+]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](COC(=O)N)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+5/fC19H43N6O11/h20-24H,25H2/q+5

InChI_3D 1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:2,18,19,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,1,25,21,22,23,24,20,29,33,31,30,32,26,34,28,27,35,36/F:m/rA:79cCCCCCCCCCCCCCCCCCCCNN+N+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s15;s14;s1;s3;s4;s5;s6;s18;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s1s19;s7s16;s8s17;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;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;s21;s22;s23;s24;s25;/rC:-2.5444,3.5492,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;6.0012,2.857,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.8687,2.3595,0;2.4264,2.8717,0;7.7362,2.857,0;-.8675,1.5027,0;7.7362,3.8622,0;6.0012,3.8622,0;.8675,1.5027,0;8.0819,4.8006,0;-1.2132,2.441,0;-2.8901,4.4875,0;3.8893,6.0302,0;-.1648,4.0824,0;1.1236,-1.3417,0;5.4059,1.2114,0;8.4276,5.7389,0;-3.1842,2.7806,0;0,2.0104,0;6.8687,4.3699,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.9923,1.0179,0;3.5539,1.5333,0;9.4599,3.1593,0;-1.5589,3.3794,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;5.5087,2.9434,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;6.5477,1.9762,0;2.1043,2.4893,0;7.9063,2.3869,0;-1.3597,1.4149,0;8.2284,3.7744,0;5.8283,4.3314,0;1.3597,1.4149,0;7.6127,4.9734,0;8.5511,4.6277,0;-.744,2.6139,0;-1.6824,2.2682,0;-3.3829,4.5724,0;-2.5702,4.8718,0;3.4191,6.2003,0;4.3595,5.8601,0;-.0784,3.5899,0;-.2511,4.5749,0;.7402,-1.6627,0;1.4446,-1.725,0;5.876,1.0413,0;4.9357,1.3815,0;7.9585,5.9118,0;8.8968,5.5661,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.8208,.5482,0;3.3839,1.0631,0;9.7809,2.7759,0;4.0594,6.5004,0;-.6573,3.996,0;1.5069,-1.0206,0;5.2358,.7412,0;8.6005,6.2081,0;

Duplicates ChEBI177756_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.sdf

Formula	C₁₉H₄₃N₆O₁₁
MW	531.58
InChIKey	XCSTZNJIQFIVPE-ZXCQCXIXNA-S
Entry_Date	2023-11-01
Net_Charge	5
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	22
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-7.85
logP	-10.1057
PSA	328.59
MR	121.461
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	723.36478
PM7_Total_Energy_ev	-7227.34674
PM7_Electronic_Energy_ev	-75343.72612
PM7_Dipole_Debye	26.12087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-21.743
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	473.6
PM7_COSMO_Volue_cubic_ang	610.61
PM7_Electron_Affinity_ev	-0.974
PM7_Ionization_Energy_ev	-8.586
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.319865944560913
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-6-(carbamoyloxymethyl)-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)(N)OCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)[NH3+])O
Canonical_SMILES	[NH3+]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](COC(=O)N)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+5/fC19H43N6O11/h20-24H,25H2/q+5
InChI_3D	1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:2,18,19,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,1,25,21,22,23,24,20,29,33,31,30,32,26,34,28,27,35,36/F:m/rA:79cCCCCCCCCCCCCCCCCCCCNN+N+N+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s15;s14;s1;s3;s4;s5;s6;s18;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s1s19;s7s16;s8s17;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;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;s21;s22;s23;s24;s25;/rC:-2.5444,3.5492,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;6.0012,2.857,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.8687,2.3595,0;2.4264,2.8717,0;7.7362,2.857,0;-.8675,1.5027,0;7.7362,3.8622,0;6.0012,3.8622,0;.8675,1.5027,0;8.0819,4.8006,0;-1.2132,2.441,0;-2.8901,4.4875,0;3.8893,6.0302,0;-.1648,4.0824,0;1.1236,-1.3417,0;5.4059,1.2114,0;8.4276,5.7389,0;-3.1842,2.7806,0;0,2.0104,0;6.8687,4.3699,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.9923,1.0179,0;3.5539,1.5333,0;9.4599,3.1593,0;-1.5589,3.3794,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;5.5087,2.9434,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;6.5477,1.9762,0;2.1043,2.4893,0;7.9063,2.3869,0;-1.3597,1.4149,0;8.2284,3.7744,0;5.8283,4.3314,0;1.3597,1.4149,0;7.6127,4.9734,0;8.5511,4.6277,0;-.744,2.6139,0;-1.6824,2.2682,0;-3.3829,4.5724,0;-2.5702,4.8718,0;3.4191,6.2003,0;4.3595,5.8601,0;-.0784,3.5899,0;-.2511,4.5749,0;.7402,-1.6627,0;1.4446,-1.725,0;5.876,1.0413,0;4.9357,1.3815,0;7.9585,5.9118,0;8.8968,5.5661,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.8208,.5482,0;3.3839,1.0631,0;9.7809,2.7759,0;4.0594,6.5004,0;-.6573,3.996,0;1.5069,-1.0206,0;5.2358,.7412,0;8.6005,6.2081,0;
Duplicates	ChEBI177756_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p7.sdf