CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190123_p7 (104215)

Formula C₁₂H₂₁NO₁₁

MW 355.3

InChIKey WNWNYJSOBYTXFA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.46

logP -6.2127

PSA 221.85

MR 72.7617

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.22036

PM7_Total_Energy_ev -5189.96517

PM7_Electronic_Energy_ev -39498.63406

PM7_Dipole_Debye 18.63383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 315.98

PM7_COSMO_Volue_cubic_ang 375.48

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.744939451176051

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{S},3~{R})-1-[(1~{R})-1-azaniumyl-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES C(=O)C(C(C(C(CO)O)O)OC1C(C(C(C(O1)C(=O)[O-])O)O)O)[NH3+]

Canonical_SMILES O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[NH3+]

InChI 1/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/f/h13H

InChI_3D 1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/p+1/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1

AuxInfo 1/1/N:1,8,9,10,12,5,4,6,11,3,2,7,13,14,21,22,23,19,18,20,15,17,24,16/E:(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCN+OOOO-OOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;;s1;s8;s9;s10s11;s9;d1;d2;s3s7;s2;s4;s5;s6;s8;s10;s12;s7s11;s1;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s13;s18;s19;s20;s21;s22;s23;s13;/rC:2.843,3.972,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;3.4356,2.688,0;3.8285,4.1418,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;2.5231,4.3563,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;-.1449,4.54,0;1.7318,3.8485,0;.4477,3.2559,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-2.2793,5.255,0;-1.1562,3.0476,0;.6464,5.0477,0;3.9048,2.5151,0;

Duplicates ChEBI190123_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.sdf

Formula	C₁₂H₂₁NO₁₁
MW	355.3
InChIKey	WNWNYJSOBYTXFA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.46
logP	-6.2127
PSA	221.85
MR	72.7617
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.22036
PM7_Total_Energy_ev	-5189.96517
PM7_Electronic_Energy_ev	-39498.63406
PM7_Dipole_Debye	18.63383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	315.98
PM7_COSMO_Volue_cubic_ang	375.48
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.744939451176051
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{S},3~{R})-1-[(1~{R})-1-azaniumyl-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)C(C(C(C(CO)O)O)OC1C(C(C(C(O1)C(=O)[O-])O)O)O)[NH3+]
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[NH3+]
InChI	1/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/f/h13H
InChI_3D	1S/C12H21NO11/c13-3(1-14)9(5(17)4(16)2-15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h1,3-10,12,15-20H,2,13H2,(H,21,22)/p+1/t3-,4+,5-,6-,7-,8+,9+,10-,12+/m0/s1
AuxInfo	1/1/N:1,8,9,10,12,5,4,6,11,3,2,7,13,14,21,22,23,19,18,20,15,17,24,16/E:(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCN+OOOO-OOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;;s1;s8;s9;s10s11;s9;d1;d2;s3s7;s2;s4;s5;s6;s8;s10;s12;s7s11;s1;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s13;s18;s19;s20;s21;s22;s23;s13;/rC:2.843,3.972,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;3.4356,2.688,0;3.8285,4.1418,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;2.5231,4.3563,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;-.1449,4.54,0;1.7318,3.8485,0;.4477,3.2559,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-2.2793,5.255,0;-1.1562,3.0476,0;.6464,5.0477,0;3.9048,2.5151,0;
Duplicates	ChEBI190123_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190123_p7.sdf