CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185147 (99806)

Formula C₃₁H₅₂N₂O₂₃

MW 820.75

InChIKey INZOTETZQBPBCE-QXSRQAERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 110

Rotat_Bonds 33

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 25

HB_Donor 15

HB_Acceptor 17

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -8.27

logP -8.6034

PSA 410.71

MR 173.254

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1005.20327

PM7_Total_Energy_ev -11674.52046

PM7_Electronic_Energy_ev -148066.14467

PM7_Dipole_Debye 14.96456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 628.39

PM7_COSMO_Volue_cubic_ang 925.85

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.853035191347754

OPENEYE_Name (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-acetamido-2-oxo-ethyl]-3,4-dihydroxy-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)C)O)O)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)NC(=O)C

InChI 1/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/f/h32-33,49H

InChI_3D 1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1

AuxInfo 1/1/N:22,21,20,5,1,24,25,23,15,4,3,26,7,28,29,16,6,10,27,11,8,12,13,30,31,14,9,17,18,2,19,33,32,34,49,50,48,37,36,42,52,53,44,51,45,43,46,47,35,41,38,39,55,56,40,54/E:(49,50)/F:22,21,20,5,1,24,25,23,15,4,3,26,7,28,29,16,6,10,27,11,8,12,13,30,31,14,9,17,18,2,19,33,32,34,49,50,48,37,36,42,52,53,44,51,45,43,46,47,41,35,38,39,55,56,40,54/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s8;s9;s8;s9;s6;s10;s11;s12;s13;s2s5;s3;s4;s15;s16;;;s1;s14;s24s27;s25;s26;s29s30;s3s6;s4s26;d1;d2;d3;d4;s15s17;s16s18;s14s19;s2;s7;s8;s10;s11;s12;s13;s23;s24;s25;s27;s28;s29;s9s19;s18s30;s17s31;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-3.6578,-4.0844,0;-1.2132,2.441,0;2.4945,-.0965,0;-4.29,-5.4513,0;-.8675,.4975,0;.8675,.4975,0;;-8.2639,-7.1714,0;-4.3131,.8882,0;-9.1358,-6.6816,0;-5.2976,1.0637,0;-7.4008,-6.6662,0;-3.9674,-.0502,0;.8675,1.5027,0;-9.1447,-5.6764,0;-5.943,.293,0;-7.4097,-5.661,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-4.6274,-6.3926,0;-9.7642,-4.0398,0;-7.0666,1.6347,0;2.1639,5.0215,0;-8.3647,-2.3975,0;-4.5992,-3.747,0;1.4725,3.1448,0;1.8182,4.0831,0;-7.4233,-2.7349,0;-5.5406,-3.4097,0;-6.482,-3.0723,0;1.8525,.6702,0;-4.9366,-4.6884,0;-2.895,-3.4379,0;-.5734,3.2096,0;2.1516,-1.0358,0;-3.3061,-5.2728,0;-8.2817,-5.1611,0;-5.6038,-.6532,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-7.1285,-8.503,0;-9.7165,-8.3324,0;-4.6976,2.7076,0;-6.4174,-6.4848,0;-2.8399,-1.3886,0;-7.7086,2.4013,0;2.5096,5.9598,0;-9.3061,-2.0601,0;2.4108,2.7991,0;.8799,4.4288,0;-7.0859,-1.7935,0;-2.5903,1.1954,0;-5.2032,-2.4683,0;-6.8193,-4.0137,0;-3.5686,-4.5764,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-8.5815,-7.5575,0;-4.3131,1.3882,0;-9.629,-6.5996,0;-5.7307,1.3137,0;-7.2266,-7.1349,0;-3.5352,.201,0;1.3597,1.4149,0;-9.6361,-5.7686,0;-6.3767,.0443,0;-6.9168,-5.7445,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.1567,-6.5613,0;-5.0981,-6.224,0;-4.7961,-6.8633,0;-9.2966,-3.8628,0;-10.2318,-4.2168,0;-9.9412,-3.5721,0;-6.6832,1.9557,0;-7.4499,1.3136,0;2.6331,4.8486,0;1.6948,5.1943,0;-8.5334,-2.8682,0;-8.196,-1.9268,0;-4.4305,-3.2764,0;1.0033,3.3177,0;2.2874,3.9103,0;-7.592,-3.2056,0;-5.7093,-3.8803,0;-6.3133,-2.6016,0;2.0239,1.1399,0;-5.4286,-4.7777,0;-2.3716,3.08,0;.9521,-1.8113,0;-7.2957,-8.9742,0;-10.2079,-8.4246,0;-5.0186,3.0909,0;-6.093,-6.8653,0;-3.01,-1.8588,0;-7.5372,2.871,0;3.0024,6.0447,0;-9.6875,-2.3834,0;2.7951,3.119,0;.795,4.9216,0;-7.4092,-1.4121,0;

Duplicates ChEBI185147

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.sdf

Formula	C₃₁H₅₂N₂O₂₃
MW	820.75
InChIKey	INZOTETZQBPBCE-QXSRQAERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	110
Rotat_Bonds	33
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	25
HB_Donor	15
HB_Acceptor	17
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-8.27
logP	-8.6034
PSA	410.71
MR	173.254
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1005.20327
PM7_Total_Energy_ev	-11674.52046
PM7_Electronic_Energy_ev	-148066.14467
PM7_Dipole_Debye	14.96456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	628.39
PM7_COSMO_Volue_cubic_ang	925.85
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.853035191347754
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-acetamido-2-oxo-ethyl]-3,4-dihydroxy-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)C)O)O)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)NC(=O)C
InChI	1/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/f/h32-33,49H
InChI_3D	1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1
AuxInfo	1/1/N:22,21,20,5,1,24,25,23,15,4,3,26,7,28,29,16,6,10,27,11,8,12,13,30,31,14,9,17,18,2,19,33,32,34,49,50,48,37,36,42,52,53,44,51,45,43,46,47,35,41,38,39,55,56,40,54/E:(49,50)/F:22,21,20,5,1,24,25,23,15,4,3,26,7,28,29,16,6,10,27,11,8,12,13,30,31,14,9,17,18,2,19,33,32,34,49,50,48,37,36,42,52,53,44,51,45,43,46,47,41,35,38,39,55,56,40,54/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s8;s9;s8;s9;s6;s10;s11;s12;s13;s2s5;s3;s4;s15;s16;;;s1;s14;s24s27;s25;s26;s29s30;s3s6;s4s26;d1;d2;d3;d4;s15s17;s16s18;s14s19;s2;s7;s8;s10;s11;s12;s13;s23;s24;s25;s27;s28;s29;s9s19;s18s30;s17s31;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-3.6578,-4.0844,0;-1.2132,2.441,0;2.4945,-.0965,0;-4.29,-5.4513,0;-.8675,.4975,0;.8675,.4975,0;;-8.2639,-7.1714,0;-4.3131,.8882,0;-9.1358,-6.6816,0;-5.2976,1.0637,0;-7.4008,-6.6662,0;-3.9674,-.0502,0;.8675,1.5027,0;-9.1447,-5.6764,0;-5.943,.293,0;-7.4097,-5.661,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-4.6274,-6.3926,0;-9.7642,-4.0398,0;-7.0666,1.6347,0;2.1639,5.0215,0;-8.3647,-2.3975,0;-4.5992,-3.747,0;1.4725,3.1448,0;1.8182,4.0831,0;-7.4233,-2.7349,0;-5.5406,-3.4097,0;-6.482,-3.0723,0;1.8525,.6702,0;-4.9366,-4.6884,0;-2.895,-3.4379,0;-.5734,3.2096,0;2.1516,-1.0358,0;-3.3061,-5.2728,0;-8.2817,-5.1611,0;-5.6038,-.6532,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-7.1285,-8.503,0;-9.7165,-8.3324,0;-4.6976,2.7076,0;-6.4174,-6.4848,0;-2.8399,-1.3886,0;-7.7086,2.4013,0;2.5096,5.9598,0;-9.3061,-2.0601,0;2.4108,2.7991,0;.8799,4.4288,0;-7.0859,-1.7935,0;-2.5903,1.1954,0;-5.2032,-2.4683,0;-6.8193,-4.0137,0;-3.5686,-4.5764,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-8.5815,-7.5575,0;-4.3131,1.3882,0;-9.629,-6.5996,0;-5.7307,1.3137,0;-7.2266,-7.1349,0;-3.5352,.201,0;1.3597,1.4149,0;-9.6361,-5.7686,0;-6.3767,.0443,0;-6.9168,-5.7445,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.1567,-6.5613,0;-5.0981,-6.224,0;-4.7961,-6.8633,0;-9.2966,-3.8628,0;-10.2318,-4.2168,0;-9.9412,-3.5721,0;-6.6832,1.9557,0;-7.4499,1.3136,0;2.6331,4.8486,0;1.6948,5.1943,0;-8.5334,-2.8682,0;-8.196,-1.9268,0;-4.4305,-3.2764,0;1.0033,3.3177,0;2.2874,3.9103,0;-7.592,-3.2056,0;-5.7093,-3.8803,0;-6.3133,-2.6016,0;2.0239,1.1399,0;-5.4286,-4.7777,0;-2.3716,3.08,0;.9521,-1.8113,0;-7.2957,-8.9742,0;-10.2079,-8.4246,0;-5.0186,3.0909,0;-6.093,-6.8653,0;-3.01,-1.8588,0;-7.5372,2.871,0;3.0024,6.0447,0;-9.6875,-2.3834,0;2.7951,3.119,0;.795,4.9216,0;-7.4092,-1.4121,0;
Duplicates	ChEBI185147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185147.sdf