CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182959_p7 (97852)

Formula C₁₂H₂₆N₃O₆

MW 308.35

InChIKey YEZZDCIWJYDRBB-IQQCIXJHNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.82

logP -5.9966

PSA 179.14

MR 73.3207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.36324

PM7_Total_Energy_ev -4128.02264

PM7_Electronic_Energy_ev -32413.3487

PM7_Dipole_Debye 11.78358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.078

PM7_LUMO_Energy_ev -9.289

PM7_COSMO_Area_square_ang 303.53

PM7_COSMO_Volue_cubic_ang 362.67

PM7_Electron_Affinity_ev 9.289

PM7_Ionization_Energy_ev 19.078

PM7_Energy_Gap_ev 9.789

PM7_Global_Hardness_ev 4.8945

PM7_Global_Softness_ev 0.20431096128307283

PM7_Chemical_Potential_ev -14.1835

PM7_Electronigativity_ev 14.1835

PM7_Back_Donation_Energy_ev -1.223625

PM7_Electrophilicity_ev 20.550788870160385

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

SMILES C(=O)C1C(CC(C(O1)OC2C(CC(C(C2O)O)[NH3+])[NH3+])[NH3+])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)[NH3+])[C@@H](C[C@@H]1O)[NH3+]

InChI 1/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/p+3/fC12H26N3O6/h13-15H/q+3

InChI_3D 1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/p+3/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/1/N:2,3,1,5,6,7,8,4,9,11,10,12,13,14,15,16,18,19,20,17,21/F:m/rA:47cCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3s4;s5;s6;s9s10;s7;s5;s6;s7;d1;s4s12;s8;s9;s11;s10s12;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s13;s14;s15;/rC:1.2132,2.441,0;-5.3099,1.0095,0;;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;-.8675,1.5027,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;.8933,2.8253,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;-1.0404,1.9719,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;

Duplicates ChEBI182959_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.sdf

Formula	C₁₂H₂₆N₃O₆
MW	308.35
InChIKey	YEZZDCIWJYDRBB-IQQCIXJHNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.82
logP	-5.9966
PSA	179.14
MR	73.3207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.36324
PM7_Total_Energy_ev	-4128.02264
PM7_Electronic_Energy_ev	-32413.3487
PM7_Dipole_Debye	11.78358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.078
PM7_LUMO_Energy_ev	-9.289
PM7_COSMO_Area_square_ang	303.53
PM7_COSMO_Volue_cubic_ang	362.67
PM7_Electron_Affinity_ev	9.289
PM7_Ionization_Energy_ev	19.078
PM7_Energy_Gap_ev	9.789
PM7_Global_Hardness_ev	4.8945
PM7_Global_Softness_ev	0.20431096128307283
PM7_Chemical_Potential_ev	-14.1835
PM7_Electronigativity_ev	14.1835
PM7_Back_Donation_Energy_ev	-1.223625
PM7_Electrophilicity_ev	20.550788870160385
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},5~{S},6~{S})-3-azaniumyl-6-formyl-5-hydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	C(=O)C1C(CC(C(O1)OC2C(CC(C(C2O)O)[NH3+])[NH3+])[NH3+])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)[NH3+])[C@@H](C[C@@H]1O)[NH3+]
InChI	1/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/p+3/fC12H26N3O6/h13-15H/q+3
InChI_3D	1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h3-12,17-19H,1-2,13-15H2/p+3/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/1/N:2,3,1,5,6,7,8,4,9,11,10,12,13,14,15,16,18,19,20,17,21/F:m/rA:47cCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3s4;s5;s6;s9s10;s7;s5;s6;s7;d1;s4s12;s8;s9;s11;s10s12;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s13;s14;s15;/rC:1.2132,2.441,0;-5.3099,1.0095,0;;.8675,1.5027,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;-.8675,1.5027,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;2.1987,2.6108,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;.8933,2.8253,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;-1.0404,1.9719,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;
Duplicates	ChEBI182959_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182959_p7.sdf