CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190280_p7 (104377)

Formula C₁₇H₃₄N₃O₁₁

MW 456.47

InChIKey CFDCWVXMSQIKQJ-ABZPCZDENA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 14

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.35

logP -8.5609

PSA 258.29

MR 100.897

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.93555

PM7_Total_Energy_ev -6327.12369

PM7_Electronic_Energy_ev -57688.82939

PM7_Dipole_Debye 16.75795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.857

PM7_LUMO_Energy_ev -9.18

PM7_COSMO_Area_square_ang 415.24

PM7_COSMO_Volue_cubic_ang 512.2

PM7_Electron_Affinity_ev 9.18

PM7_Ionization_Energy_ev 16.857

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -13.0185

PM7_Electronigativity_ev 13.0185

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 22.076506740914418

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~{R},3~{S},5~{R})-3,5-dihydroxy-4-oxo-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C1(=O)C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[NH3+])[NH3+])O

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]2OC[C@H](C(=O)[C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/p+3/fC17H34N3O11/h18-20H/q+3

InChI_3D 1S/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/p+3/t4-,5+,6+,7+,8+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1

AuxInfo 1/1/N:2,17,3,7,6,4,14,8,1,13,11,5,12,10,9,16,15,19,18,20,29,24,21,28,26,25,27,22,23,31,30/F:m/rA:65cCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s2;;s6;s7;s8;s9s10;s11;s13;s5;s8;s14;s6;s7;s8;d1;s3s15;s14s16;s4;s5;s11;s12;s13;s17;s9s15;s10s16;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s18;s19;s20;/rC:;3.5533,4.0728,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.3477,8.776,0;1.8182,4.0831,0;2.6946,5.5805,0;1.3566,9.776,0;1.8182,5.0883,0;.498,10.2887,0;-.3784,9.7964,0;.8675,1.5027,0;.4713,8.2837,0;-2.1064,9.5197,0;3.8053,2.2304,0;4.1719,6.7131,0;3.074,9.0629,0;0,-1,0;0,2.0104,0;-.3962,8.7914,0;-1.2077,-.4429,0;1.8525,.6702,0;1.9761,11.4127,0;.0936,4.7912,0;-.6097,11.6435,0;-3.0938,9.3615,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;1.5136,8.3043,0;1.326,4.1709,0;3.019,5.961,0;1.848,9.6838,0;1.6509,5.5595,0;.8246,10.6672,0;-.5429,10.2685,0;1.3597,1.4149,0;.1469,7.9032,0;-2.0273,9.0259,0;-2.1855,10.0134,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;2.9921,9.5561,0;3.156,8.5696,0;-1.6999,-.5306,0;2.1735,.2869,0;2.4695,11.4932,0;-.2263,5.1755,0;-.4327,12.1111,0;-3.2722,8.8944,0;4.1252,1.8461,0;4.3462,7.1818,0;3.5672,9.1448,0;

Duplicates ChEBI190280_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.sdf

Formula	C₁₇H₃₄N₃O₁₁
MW	456.47
InChIKey	CFDCWVXMSQIKQJ-ABZPCZDENA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	14
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.35
logP	-8.5609
PSA	258.29
MR	100.897
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.93555
PM7_Total_Energy_ev	-6327.12369
PM7_Electronic_Energy_ev	-57688.82939
PM7_Dipole_Debye	16.75795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.857
PM7_LUMO_Energy_ev	-9.18
PM7_COSMO_Area_square_ang	415.24
PM7_COSMO_Volue_cubic_ang	512.2
PM7_Electron_Affinity_ev	9.18
PM7_Ionization_Energy_ev	16.857
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-13.0185
PM7_Electronigativity_ev	13.0185
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	22.076506740914418
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~{R},3~{S},5~{R})-3,5-dihydroxy-4-oxo-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C1(=O)C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[NH3+])[NH3+])O
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]2OC[C@H](C(=O)[C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/p+3/fC17H34N3O11/h18-20H/q+3
InChI_3D	1S/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/p+3/t4-,5+,6+,7+,8+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
AuxInfo	1/1/N:2,17,3,7,6,4,14,8,1,13,11,5,12,10,9,16,15,19,18,20,29,24,21,28,26,25,27,22,23,31,30/F:m/rA:65cCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s2;;s6;s7;s8;s9s10;s11;s13;s5;s8;s14;s6;s7;s8;d1;s3s15;s14s16;s4;s5;s11;s12;s13;s17;s9s15;s10s16;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s18;s19;s20;/rC:;3.5533,4.0728,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.3477,8.776,0;1.8182,4.0831,0;2.6946,5.5805,0;1.3566,9.776,0;1.8182,5.0883,0;.498,10.2887,0;-.3784,9.7964,0;.8675,1.5027,0;.4713,8.2837,0;-2.1064,9.5197,0;3.8053,2.2304,0;4.1719,6.7131,0;3.074,9.0629,0;0,-1,0;0,2.0104,0;-.3962,8.7914,0;-1.2077,-.4429,0;1.8525,.6702,0;1.9761,11.4127,0;.0936,4.7912,0;-.6097,11.6435,0;-3.0938,9.3615,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;1.5136,8.3043,0;1.326,4.1709,0;3.019,5.961,0;1.848,9.6838,0;1.6509,5.5595,0;.8246,10.6672,0;-.5429,10.2685,0;1.3597,1.4149,0;.1469,7.9032,0;-2.0273,9.0259,0;-2.1855,10.0134,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;2.9921,9.5561,0;3.156,8.5696,0;-1.6999,-.5306,0;2.1735,.2869,0;2.4695,11.4932,0;-.2263,5.1755,0;-.4327,12.1111,0;-3.2722,8.8944,0;4.1252,1.8461,0;4.3462,7.1818,0;3.5672,9.1448,0;
Duplicates	ChEBI190280_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p7.sdf