CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195209 (108383)

Formula C₁₉H₂₉N₂O₁₂

MW 477.44

InChIKey MWWQKONGFKUAEK-UWMPBRTJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.3

logP -2.7848

PSA 202.34

MR 103.791

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.20588

PM7_Total_Energy_ev -6643.71344

PM7_Electronic_Energy_ev -62143.90074

PM7_Dipole_Debye 14.20008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.37

PM7_LUMO_Energy_ev 2.664

PM7_COSMO_Area_square_ang 415.96

PM7_COSMO_Volue_cubic_ang 531.41

PM7_Electron_Affinity_ev -2.664

PM7_Ionization_Energy_ev 5.37

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -1.353

PM7_Electronigativity_ev 1.353

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 0.22785772964899179

OPENEYE_Name (2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoate

SMILES C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)[O-])C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)O)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-1/fC19H29N2O12/h20-21H/q-1

InChI_3D 1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1

AuxInfo 1/1/N:17,16,15,18,4,19,2,1,12,7,6,5,11,9,10,8,3,13,14,21,20,31,24,23,30,29,22,25,26,33,28,27,32/E:(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s7s8;s9;s11;s5;s6;s1;s2;;s12;s3s17;s1s5;s2s6;s3;d1;d2;d3;s4s13;s7s13;s12s14;s9;s11;s18;s10s14;s8s19;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s29;s30;s31;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;2.7513,.9965,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;2.8771,2.4051,0;-.3647,7.0803,0;2.1099,1.7638,0;.4397,-1.208,0;-3.3904,2.8505,0;3.7364,1.1683,0;1.553,-2.5349,0;-4.5025,4.1783,0;2.4075,.0575,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;2.5564,2.7887,0;3.1978,2.0215,0;3.2607,2.7258,0;-.0414,6.6989,0;-.688,7.4617,0;1.7892,2.1474,0;.8227,-.8866,0;-3.304,2.358,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;

Duplicates ChEBI195209

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.sdf

Formula	C₁₉H₂₉N₂O₁₂
MW	477.44
InChIKey	MWWQKONGFKUAEK-UWMPBRTJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.3
logP	-2.7848
PSA	202.34
MR	103.791
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.20588
PM7_Total_Energy_ev	-6643.71344
PM7_Electronic_Energy_ev	-62143.90074
PM7_Dipole_Debye	14.20008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.37
PM7_LUMO_Energy_ev	2.664
PM7_COSMO_Area_square_ang	415.96
PM7_COSMO_Volue_cubic_ang	531.41
PM7_Electron_Affinity_ev	-2.664
PM7_Ionization_Energy_ev	5.37
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-1.353
PM7_Electronigativity_ev	1.353
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	0.22785772964899179
OPENEYE_Name	(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoate
SMILES	C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)[O-])C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)O)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-1/fC19H29N2O12/h20-21H/q-1
InChI_3D	1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
AuxInfo	1/1/N:17,16,15,18,4,19,2,1,12,7,6,5,11,9,10,8,3,13,14,21,20,31,24,23,30,29,22,25,26,33,28,27,32/E:(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s7s8;s9;s11;s5;s6;s1;s2;;s12;s3s17;s1s5;s2s6;s3;d1;d2;d3;s4s13;s7s13;s12s14;s9;s11;s18;s10s14;s8s19;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s29;s30;s31;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;2.7513,.9965,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;2.8771,2.4051,0;-.3647,7.0803,0;2.1099,1.7638,0;.4397,-1.208,0;-3.3904,2.8505,0;3.7364,1.1683,0;1.553,-2.5349,0;-4.5025,4.1783,0;2.4075,.0575,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;2.5564,2.7887,0;3.1978,2.0215,0;3.2607,2.7258,0;-.0414,6.6989,0;-.688,7.4617,0;1.7892,2.1474,0;.8227,-.8866,0;-3.304,2.358,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;
Duplicates	ChEBI195209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195209.sdf