CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194239_p7 (107517)

Formula C₃₆H₆₃N₂O₂₅

MW 923.89

InChIKey CXSAQTXAWJBZBM-TTZDZWHNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 63

Number_Rings 5

Number_Bonds 130

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 25

ONatoms 27

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.84

logP -9.4977

PSA 418.1

MR 197.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -972.62345

PM7_Total_Energy_ev -13021.79527

PM7_Electronic_Energy_ev -178019.32795

PM7_Dipole_Debye 21.91363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -2.155

PM7_COSMO_Area_square_ang 726.1

PM7_COSMO_Volue_cubic_ang 1043.9

PM7_Electron_Affinity_ev 2.155

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -6.8395

PM7_Electronigativity_ev 6.8395

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 4.992929901803821

OPENEYE_Name 2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3-acetoxy-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethylammonium

SMILES C(=O)(C)NC1C(C(C(OC1OCC[NH3+])CO)O)OC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)OC(=O)C

Canonical_SMILES [NH3+]CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O

InChI 1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)62-29-22(47)16(9-54-33-25(50)24(49)20(45)14(7-39)59-33)60-35(27(29)52)63-30-19(44)11(2)56-36(31(30)57-13(4)42)61-28-17(38-12(3)41)32(53-6-5-37)58-15(8-40)21(28)46/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/fC36H63N2O25/h37-38H/q+1

InChI_3D 1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)62-29-22(47)16(9-54-33-25(50)24(49)20(45)14(7-39)59-33)60-35(27(29)52)63-30-19(44)11(2)56-36(31(30)57-13(4)42)61-28-17(38-12(3)41)32(53-6-5-37)58-15(8-40)21(28)46/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/t10-,11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-/m0/s1

AuxInfo 1/1/N:30,31,28,29,35,36,33,32,34,18,19,1,2,21,20,22,3,10,13,11,9,12,5,6,15,14,16,4,7,8,17,23,26,24,25,27,37,38,57,56,39,40,49,52,50,48,51,46,47,54,53,55,63,62,41,42,58,43,45,44,59,60,61/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s7;s8;s10;s13;s9;s11;s12;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s22s25;s21s26;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s32;s33;s2s17;s4s27;s7s24;s8s25;s26s34;s23s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s37;/rC:-2.4473,-1.3237,0;.222,-3.1581,0;-.8675,.4975,0;;-2.043,-9.1265,0;7.6361,-11.5411,0;2.3053,-8.092,0;3.5708,-3.8052,0;.8675,.4975,0;-1.7139,-10.0708,0;8.2916,-10.7859,0;3.2882,-8.2762,0;4.2196,-3.0442,0;-1.3941,-8.3655,0;6.6532,-11.3568,0;1.9679,-7.1506,0;2.5863,-3.6296,0;-.7259,-10.2561,0;3.8804,-2.0979,0;.8675,1.5027,0;7.9608,-9.8366,0;3.9404,-7.5113,0;-.8675,1.5027,0;-.4062,-8.5508,0;2.6201,-6.3856,0;6.3225,-10.4075,0;2.2472,-2.6833,0;-3.0916,-.5589,0;-.7635,-3.3279,0;.7765,-11.1534,0;5.6059,-1.8059,0;1.4725,3.1448,0;7.9918,-8.0869,0;5.052,-8.8629,0;-1.9046,4.3177,0;-1.5589,3.3794,0;-2.843,3.972,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.5677,-2.2198,0;-.067,-9.497,0;2.8925,-1.9127,0;0,2.0104,0;3.6096,-6.5621,0;6.9746,-9.6427,0;-3.1546,-7.7749,0;7.0166,-13.1778,0;2.5912,.7997,0;-3.4411,-10.3527,0;9.3953,-12.1439,0;2.6736,-9.9147,0;5.3353,-4.3924,0;-.7794,-6.7271,0;4.9261,-11.6386,0;.8523,-5.8023,0;1.8182,4.0831,0;8.0095,-7.0871,0;.8617,-3.9267,0;1.1236,-1.3417,0;.5798,-8.384,0;2.9658,-5.4473,0;5.6872,-9.6352,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;-2.4789,-9.3714,0;8.0654,-11.7975,0;2.3009,-8.592,0;4.0024,-4.0577,0;1.0376,.0273,0;-1.7198,-10.5708,0;8.7282,-10.5423,0;3.719,-8.53,0;4.6541,-2.7967,0;-1.8249,-8.1117,0;6.6473,-11.8567,0;1.5334,-7.398,0;2.5848,-4.1296,0;-.9029,-10.7237,0;3.8848,-1.5979,0;1.3597,1.4149,0;8.4545,-9.7576,0;4.3763,-7.2664,0;-1.3597,1.4149,0;-.4017,-8.0508,0;2.1886,-6.1331,0;5.8865,-10.6524,0;1.8134,-2.9321,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.8484,-2.8351,0;-.6786,-3.8206,0;-1.2563,-3.4128,0;.5202,-11.5826,0;1.0329,-10.7241,0;1.2058,-11.4097,0;5.6893,-2.2989,0;5.5224,-1.3129,0;6.0989,-1.7224,0;1.0033,3.3177,0;1.9417,2.9719,0;8.4917,-8.0958,0;7.4919,-8.0781,0;4.6658,-9.1805,0;5.4382,-8.5453,0;-1.4355,4.4906,0;-2.0775,4.7869,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-2.6701,3.5028,0;-3.0158,4.4412,0;-1.1407,-1.5305,0;-3.6478,-7.8568,0;7.333,-13.5649,0;2.9122,.4164,0;-3.6181,-10.8203,0;9.889,-12.0649,0;2.9912,-10.3009,0;5.8283,-4.309,0;-1.097,-6.3409,0;4.749,-12.1062,0;.3593,-5.8857,0;1.4983,4.4674,0;8.4469,-6.8448,0;-3.3122,3.7991,0;

Duplicates ChEBI194239_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.sdf

Formula	C₃₆H₆₃N₂O₂₅
MW	923.89
InChIKey	CXSAQTXAWJBZBM-TTZDZWHNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	63
Number_Rings	5
Number_Bonds	130
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	25
ONatoms	27
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.84
logP	-9.4977
PSA	418.1
MR	197.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-972.62345
PM7_Total_Energy_ev	-13021.79527
PM7_Electronic_Energy_ev	-178019.32795
PM7_Dipole_Debye	21.91363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-2.155
PM7_COSMO_Area_square_ang	726.1
PM7_COSMO_Volue_cubic_ang	1043.9
PM7_Electron_Affinity_ev	2.155
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-6.8395
PM7_Electronigativity_ev	6.8395
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	4.992929901803821
OPENEYE_Name	2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3-acetoxy-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethylammonium
SMILES	C(=O)(C)NC1C(C(C(OC1OCC[NH3+])CO)O)OC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)OC(=O)C
Canonical_SMILES	[NH3+]CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
InChI	1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)62-29-22(47)16(9-54-33-25(50)24(49)20(45)14(7-39)59-33)60-35(27(29)52)63-30-19(44)11(2)56-36(31(30)57-13(4)42)61-28-17(38-12(3)41)32(53-6-5-37)58-15(8-40)21(28)46/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/fC36H63N2O25/h37-38H/q+1
InChI_3D	1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)62-29-22(47)16(9-54-33-25(50)24(49)20(45)14(7-39)59-33)60-35(27(29)52)63-30-19(44)11(2)56-36(31(30)57-13(4)42)61-28-17(38-12(3)41)32(53-6-5-37)58-15(8-40)21(28)46/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/t10-,11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-/m0/s1
AuxInfo	1/1/N:30,31,28,29,35,36,33,32,34,18,19,1,2,21,20,22,3,10,13,11,9,12,5,6,15,14,16,4,7,8,17,23,26,24,25,27,37,38,57,56,39,40,49,52,50,48,51,46,47,54,53,55,63,62,41,42,58,43,45,44,59,60,61/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s7;s8;s10;s13;s9;s11;s12;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s22s25;s21s26;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s32;s33;s2s17;s4s27;s7s24;s8s25;s26s34;s23s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s37;/rC:-2.4473,-1.3237,0;.222,-3.1581,0;-.8675,.4975,0;;-2.043,-9.1265,0;7.6361,-11.5411,0;2.3053,-8.092,0;3.5708,-3.8052,0;.8675,.4975,0;-1.7139,-10.0708,0;8.2916,-10.7859,0;3.2882,-8.2762,0;4.2196,-3.0442,0;-1.3941,-8.3655,0;6.6532,-11.3568,0;1.9679,-7.1506,0;2.5863,-3.6296,0;-.7259,-10.2561,0;3.8804,-2.0979,0;.8675,1.5027,0;7.9608,-9.8366,0;3.9404,-7.5113,0;-.8675,1.5027,0;-.4062,-8.5508,0;2.6201,-6.3856,0;6.3225,-10.4075,0;2.2472,-2.6833,0;-3.0916,-.5589,0;-.7635,-3.3279,0;.7765,-11.1534,0;5.6059,-1.8059,0;1.4725,3.1448,0;7.9918,-8.0869,0;5.052,-8.8629,0;-1.9046,4.3177,0;-1.5589,3.3794,0;-2.843,3.972,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;.5677,-2.2198,0;-.067,-9.497,0;2.8925,-1.9127,0;0,2.0104,0;3.6096,-6.5621,0;6.9746,-9.6427,0;-3.1546,-7.7749,0;7.0166,-13.1778,0;2.5912,.7997,0;-3.4411,-10.3527,0;9.3953,-12.1439,0;2.6736,-9.9147,0;5.3353,-4.3924,0;-.7794,-6.7271,0;4.9261,-11.6386,0;.8523,-5.8023,0;1.8182,4.0831,0;8.0095,-7.0871,0;.8617,-3.9267,0;1.1236,-1.3417,0;.5798,-8.384,0;2.9658,-5.4473,0;5.6872,-9.6352,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;-2.4789,-9.3714,0;8.0654,-11.7975,0;2.3009,-8.592,0;4.0024,-4.0577,0;1.0376,.0273,0;-1.7198,-10.5708,0;8.7282,-10.5423,0;3.719,-8.53,0;4.6541,-2.7967,0;-1.8249,-8.1117,0;6.6473,-11.8567,0;1.5334,-7.398,0;2.5848,-4.1296,0;-.9029,-10.7237,0;3.8848,-1.5979,0;1.3597,1.4149,0;8.4545,-9.7576,0;4.3763,-7.2664,0;-1.3597,1.4149,0;-.4017,-8.0508,0;2.1886,-6.1331,0;5.8865,-10.6524,0;1.8134,-2.9321,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.8484,-2.8351,0;-.6786,-3.8206,0;-1.2563,-3.4128,0;.5202,-11.5826,0;1.0329,-10.7241,0;1.2058,-11.4097,0;5.6893,-2.2989,0;5.5224,-1.3129,0;6.0989,-1.7224,0;1.0033,3.3177,0;1.9417,2.9719,0;8.4917,-8.0958,0;7.4919,-8.0781,0;4.6658,-9.1805,0;5.4382,-8.5453,0;-1.4355,4.4906,0;-2.0775,4.7869,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-2.6701,3.5028,0;-3.0158,4.4412,0;-1.1407,-1.5305,0;-3.6478,-7.8568,0;7.333,-13.5649,0;2.9122,.4164,0;-3.6181,-10.8203,0;9.889,-12.0649,0;2.9912,-10.3009,0;5.8283,-4.309,0;-1.097,-6.3409,0;4.749,-12.1062,0;.3593,-5.8857,0;1.4983,4.4674,0;8.4469,-6.8448,0;-3.3122,3.7991,0;
Duplicates	ChEBI194239_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194239_p7.sdf