CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194305_p0 (107575)

Formula C₃₄H₆₀N₂O₂₄

MW 880.85

InChIKey SYBMWUGQUPVYGG-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 25

ONatoms 26

HB_Donor 15

HB_Acceptor 14

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 25

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -7.54

logP -8.6514

PSA 410.41

MR 186.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1026.57065

PM7_Total_Energy_ev -12445.18283

PM7_Electronic_Energy_ev -161376.37185

PM7_Dipole_Debye 2.80784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev 0.376

PM7_COSMO_Area_square_ang 702.47

PM7_COSMO_Volue_cubic_ang 1007.87

PM7_Electron_Affinity_ev -0.376

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 2.1918386844166013

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-(2-aminoethoxy)-5-hydroxy-2-[[(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-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCN)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES NCCO[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[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]1O)O)O)O

InChI 1/C34H60N2O24/c1-9-16(40)20(44)24(48)33(53-9)59-28-15(36-11(3)39)30(55-13(7-38)19(28)43)58-27-14(8-52-31-23(47)22(46)18(42)12(6-37)56-31)57-32(51-5-4-35)26(50)29(27)60-34-25(49)21(45)17(41)10(2)54-34/h9-10,12-34,37-38,40-50H,4-8,35H2,1-3H3,(H,36,39)/f/h36H

InChI_3D 1S/C34H60N2O24/c1-9-16(40)20(44)24(48)33(53-9)59-28-15(36-11(3)39)30(55-13(7-38)19(28)43)58-27-14(8-52-31-23(47)22(46)18(42)12(6-37)56-31)57-32(51-5-4-35)26(50)29(27)60-34-25(49)21(45)17(41)10(2)54-34/h9-10,12-34,37-38,40-50H,4-8,35H2,1-3H3,(H,36,39)/t9-,10-,12+,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-/m0/s1

AuxInfo 1/1/N:28,29,27,33,34,31,30,32,17,18,1,20,19,21,2,9,10,11,8,4,5,6,15,13,14,16,12,3,7,22,25,26,23,24,35,36,55,54,37,47,48,49,46,43,44,45,52,50,51,53,60,59,38,39,40,41,42,58,56,57/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s3;s4;s5;s6;s7;s4;s5;s6;s7;s9;s10;s8;s11;s12;s2;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;;s33;s33;s1s2;d1;s17s23;s18s24;s19s22;s20s25;s21s26;s4;s5;s6;s8;s9;s10;s11;s13;s14;s15;s16;s30;s31;s3s23;s7s24;s12s22;s25s32;s26s34;s2;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;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-1.5867,6.4421,0;-6.0896,-2.281,0;-2.8394,2.1516,0;.8675,.4975,0;3.738,-2.4692,0;-2.5702,6.6234,0;-6.5972,-1.4194,0;-2.8364,1.1515,0;2.1048,-3.0546,0;-1.2465,5.5017,0;-5.0896,-2.278,0;-3.704,2.6541,0;3.3989,-1.5229,0;-3.22,5.8565,0;.8675,1.5027,0;-6.0998,-.5459,0;-3.7069,.6489,0;-.8675,1.5027,0;1.7656,-2.1083,0;-1.8964,4.7348,0;-4.5921,-1.4045,0;-4.5745,2.1514,0;-1.1588,-2.8533,0;5.1243,-1.2309,0;-4.3357,7.2048,0;1.4725,3.1448,0;-7.0422,-.2113,0;-3.0626,-.1159,0;-7.5309,1.642,0;-6.5454,1.8118,0;-8.5164,1.4722,0;-1.4629,-1.1481,0;.1659,-1.7374,0;2.411,-1.3377,0;-2.8864,4.9084,0;0,2.0104,0;-5.0947,-.534,0;-4.5804,1.1463,0;2.4843,-4.8723,0;.1379,6.7393,0;-5.7772,-4.0029,0;2.5912,.7997,0;4.8537,-3.8174,0;-1.9604,8.2638,0;-7.9289,-2.5548,0;.3802,-3.3517,0;-.1269,4.1567,0;-3.4422,-2.8683,0;-4.8276,3.9957,0;1.8182,4.0831,0;-7.9845,.1233,0;1.1236,-1.3417,0;-2.2393,3.7955,0;-1.852,1.3271,0;-3.8274,-.7602,0;-5.56,1.9816,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-1.5838,6.9421,0;-6.5582,-2.4553,0;-2.3469,2.0652,0;1.0376,.0273,0;4.1725,-2.2217,0;-3.0017,6.8759,0;-6.9825,-1.1007,0;-2.6649,.6819,0;2.1033,-3.5546,0;-.8128,5.7504,0;-5.1744,-2.7707,0;-3.3819,3.0365,0;3.4033,-1.0229,0;-3.6552,5.6103,0;1.3597,1.4149,0;-6.0179,-.0527,0;-4.0268,.2646,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-1.4641,4.4836,0;-4.2078,-1.7244,0;-4.7446,2.6216,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;5.2078,-1.7239,0;5.0409,-.7379,0;5.6173,-1.1474,0;-3.9505,7.5235,0;-4.6545,7.59,0;-4.7209,6.886,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.2095,-.6825,0;-6.8749,.2598,0;-2.7405,-.4982,0;-2.6802,.2063,0;-7.446,1.1493,0;-7.6158,2.1348,0;-6.6303,2.3046,0;-6.4605,1.3191,0;-8.6892,1.003,0;-8.8363,1.8565,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;.3107,7.2084,0;-6.1586,-4.3262,0;2.9122,.4164,0;5.3467,-3.734,0;-2.2792,8.649,0;-8.4001,-2.3875,0;.2073,-3.8209,0;.3659,4.2416,0;-3.3529,-3.3603,0;-4.6562,4.4654,0;1.4983,4.4674,0;-8.365,-.2012,0;

Duplicates ChEBI194305_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.sdf

Formula	C₃₄H₆₀N₂O₂₄
MW	880.85
InChIKey	SYBMWUGQUPVYGG-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	25
ONatoms	26
HB_Donor	15
HB_Acceptor	14
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	25
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-7.54
logP	-8.6514
PSA	410.41
MR	186.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1026.57065
PM7_Total_Energy_ev	-12445.18283
PM7_Electronic_Energy_ev	-161376.37185
PM7_Dipole_Debye	2.80784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	0.376
PM7_COSMO_Area_square_ang	702.47
PM7_COSMO_Volue_cubic_ang	1007.87
PM7_Electron_Affinity_ev	-0.376
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	2.1918386844166013
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-(2-aminoethoxy)-5-hydroxy-2-[[(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-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCN)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	NCCO[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[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]1O)O)O)O
InChI	1/C34H60N2O24/c1-9-16(40)20(44)24(48)33(53-9)59-28-15(36-11(3)39)30(55-13(7-38)19(28)43)58-27-14(8-52-31-23(47)22(46)18(42)12(6-37)56-31)57-32(51-5-4-35)26(50)29(27)60-34-25(49)21(45)17(41)10(2)54-34/h9-10,12-34,37-38,40-50H,4-8,35H2,1-3H3,(H,36,39)/f/h36H
InChI_3D	1S/C34H60N2O24/c1-9-16(40)20(44)24(48)33(53-9)59-28-15(36-11(3)39)30(55-13(7-38)19(28)43)58-27-14(8-52-31-23(47)22(46)18(42)12(6-37)56-31)57-32(51-5-4-35)26(50)29(27)60-34-25(49)21(45)17(41)10(2)54-34/h9-10,12-34,37-38,40-50H,4-8,35H2,1-3H3,(H,36,39)/t9-,10-,12+,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-/m0/s1
AuxInfo	1/1/N:28,29,27,33,34,31,30,32,17,18,1,20,19,21,2,9,10,11,8,4,5,6,15,13,14,16,12,3,7,22,25,26,23,24,35,36,55,54,37,47,48,49,46,43,44,45,52,50,51,53,60,59,38,39,40,41,42,58,56,57/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s3;s4;s5;s6;s7;s4;s5;s6;s7;s9;s10;s8;s11;s12;s2;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;;s33;s33;s1s2;d1;s17s23;s18s24;s19s22;s20s25;s21s26;s4;s5;s6;s8;s9;s10;s11;s13;s14;s15;s16;s30;s31;s3s23;s7s24;s12s22;s25s32;s26s34;s2;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;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-1.5867,6.4421,0;-6.0896,-2.281,0;-2.8394,2.1516,0;.8675,.4975,0;3.738,-2.4692,0;-2.5702,6.6234,0;-6.5972,-1.4194,0;-2.8364,1.1515,0;2.1048,-3.0546,0;-1.2465,5.5017,0;-5.0896,-2.278,0;-3.704,2.6541,0;3.3989,-1.5229,0;-3.22,5.8565,0;.8675,1.5027,0;-6.0998,-.5459,0;-3.7069,.6489,0;-.8675,1.5027,0;1.7656,-2.1083,0;-1.8964,4.7348,0;-4.5921,-1.4045,0;-4.5745,2.1514,0;-1.1588,-2.8533,0;5.1243,-1.2309,0;-4.3357,7.2048,0;1.4725,3.1448,0;-7.0422,-.2113,0;-3.0626,-.1159,0;-7.5309,1.642,0;-6.5454,1.8118,0;-8.5164,1.4722,0;-1.4629,-1.1481,0;.1659,-1.7374,0;2.411,-1.3377,0;-2.8864,4.9084,0;0,2.0104,0;-5.0947,-.534,0;-4.5804,1.1463,0;2.4843,-4.8723,0;.1379,6.7393,0;-5.7772,-4.0029,0;2.5912,.7997,0;4.8537,-3.8174,0;-1.9604,8.2638,0;-7.9289,-2.5548,0;.3802,-3.3517,0;-.1269,4.1567,0;-3.4422,-2.8683,0;-4.8276,3.9957,0;1.8182,4.0831,0;-7.9845,.1233,0;1.1236,-1.3417,0;-2.2393,3.7955,0;-1.852,1.3271,0;-3.8274,-.7602,0;-5.56,1.9816,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-1.5838,6.9421,0;-6.5582,-2.4553,0;-2.3469,2.0652,0;1.0376,.0273,0;4.1725,-2.2217,0;-3.0017,6.8759,0;-6.9825,-1.1007,0;-2.6649,.6819,0;2.1033,-3.5546,0;-.8128,5.7504,0;-5.1744,-2.7707,0;-3.3819,3.0365,0;3.4033,-1.0229,0;-3.6552,5.6103,0;1.3597,1.4149,0;-6.0179,-.0527,0;-4.0268,.2646,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-1.4641,4.4836,0;-4.2078,-1.7244,0;-4.7446,2.6216,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;5.2078,-1.7239,0;5.0409,-.7379,0;5.6173,-1.1474,0;-3.9505,7.5235,0;-4.6545,7.59,0;-4.7209,6.886,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.2095,-.6825,0;-6.8749,.2598,0;-2.7405,-.4982,0;-2.6802,.2063,0;-7.446,1.1493,0;-7.6158,2.1348,0;-6.6303,2.3046,0;-6.4605,1.3191,0;-8.6892,1.003,0;-8.8363,1.8565,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;.3107,7.2084,0;-6.1586,-4.3262,0;2.9122,.4164,0;5.3467,-3.734,0;-2.2792,8.649,0;-8.4001,-2.3875,0;.2073,-3.8209,0;.3659,4.2416,0;-3.3529,-3.3603,0;-4.6562,4.4654,0;1.4983,4.4674,0;-8.365,-.2012,0;
Duplicates	ChEBI194305_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p0.sdf