CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195248_s0_p7 (108410)

Formula C₁₆H₂₂N₂O₉

MW 386.36

InChIKey FQGKWMDIWDSKCX-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.63

logP -3.0871

PSA 207.41

MR 89.937

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.96882

PM7_Total_Energy_ev -5291.27278

PM7_Electronic_Energy_ev -42589.35116

PM7_Dipole_Debye 10.5048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 354.87

PM7_COSMO_Volue_cubic_ang 422.75

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.219955685618729

OPENEYE_Name (2~{S},3~{S})-4-(2-aminophenyl)-2-azaniumyl-4-oxo-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoate

SMILES c1ccc(c(c1)C(=O)C(C(C(=O)[O-])[NH3+])OC2C(C(C(C(O2)CO)O)O)O)N

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](C(=O)c2ccccc2N)[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H22N2O9/c17-7-4-2-1-3-6(7)10(20)14(9(18)15(24)25)27-16-13(23)12(22)11(21)8(5-19)26-16/h1-4,8-9,11-14,16,19,21-23H,5,17-18H2,(H,24,25)/f/h18H

InChI_3D 1S/C16H22N2O9/c17-7-4-2-1-3-6(7)10(20)14(9(18)15(24)25)27-16-13(23)12(22)11(21)8(5-19)26-16/h1-4,8-9,11-14,16,19,21-23H,5,17-18H2,(H,24,25)/p+1/t8-,9+,11-,12+,13-,14+,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,12,16,7,10,9,11,15,8,13,17,18,26,19,24,23,25,20,22,21,27/E:(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNN+OOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11;s12;s7;s8s15;s6;s16;d7;d8;s12s13;s8;s9;s10;s11;s14;s13s15;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s23;s24;s25;s26;s18;/rC:.9282,7.076,0;-.0081,7.4272,0;1.0979,6.0905,0;-.7826,6.7864,0;.3235,5.4497,0;-.6207,5.7944,0;.6206,3.7251,0;2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.5589,3.3794,0;2.4973,3.0337,0;-1.3912,5.1569,0;3.4356,2.688,0;-.148,3.0853,0;2.2032,4.7406,0;0,2.0104,0;3.8285,4.1418,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;1.3134,7.3948,0;-.0908,7.9203,0;1.5669,5.9169,0;-1.2507,6.962,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;2.3244,2.5645,0;-1.8598,5.3311,0;-1.3077,4.6639,0;3.2628,2.2188,0;3.6085,3.1571,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.9048,2.5151,0;

Duplicates ChEBI195248_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.sdf

Formula	C₁₆H₂₂N₂O₉
MW	386.36
InChIKey	FQGKWMDIWDSKCX-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.63
logP	-3.0871
PSA	207.41
MR	89.937
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.96882
PM7_Total_Energy_ev	-5291.27278
PM7_Electronic_Energy_ev	-42589.35116
PM7_Dipole_Debye	10.5048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	354.87
PM7_COSMO_Volue_cubic_ang	422.75
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.219955685618729
OPENEYE_Name	(2~{S},3~{S})-4-(2-aminophenyl)-2-azaniumyl-4-oxo-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoate
SMILES	c1ccc(c(c1)C(=O)C(C(C(=O)[O-])[NH3+])OC2C(C(C(C(O2)CO)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](C(=O)c2ccccc2N)[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H22N2O9/c17-7-4-2-1-3-6(7)10(20)14(9(18)15(24)25)27-16-13(23)12(22)11(21)8(5-19)26-16/h1-4,8-9,11-14,16,19,21-23H,5,17-18H2,(H,24,25)/f/h18H
InChI_3D	1S/C16H22N2O9/c17-7-4-2-1-3-6(7)10(20)14(9(18)15(24)25)27-16-13(23)12(22)11(21)8(5-19)26-16/h1-4,8-9,11-14,16,19,21-23H,5,17-18H2,(H,24,25)/p+1/t8-,9+,11-,12+,13-,14+,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,12,16,7,10,9,11,15,8,13,17,18,26,19,24,23,25,20,22,21,27/E:(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNN+OOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11;s12;s7;s8s15;s6;s16;d7;d8;s12s13;s8;s9;s10;s11;s14;s13s15;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s18;s18;s23;s24;s25;s26;s18;/rC:.9282,7.076,0;-.0081,7.4272,0;1.0979,6.0905,0;-.7826,6.7864,0;.3235,5.4497,0;-.6207,5.7944,0;.6206,3.7251,0;2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.5589,3.3794,0;2.4973,3.0337,0;-1.3912,5.1569,0;3.4356,2.688,0;-.148,3.0853,0;2.2032,4.7406,0;0,2.0104,0;3.8285,4.1418,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;1.3134,7.3948,0;-.0908,7.9203,0;1.5669,5.9169,0;-1.2507,6.962,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;2.3244,2.5645,0;-1.8598,5.3311,0;-1.3077,4.6639,0;3.2628,2.2188,0;3.6085,3.1571,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.9048,2.5151,0;
Duplicates	ChEBI195248_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195248_s0_p7.sdf