CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194302_p0 (107573)

Formula C₃₆H₆₂N₂O₂₅

MW 922.88

InChIKey HHXVLFFPHDRBIA-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 63

Number_Rings 5

Number_Bonds 129

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 25

ONatoms 27

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 25

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.84

logP -8.0806

PSA 416.48

MR 196.382

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1084.26189

PM7_Total_Energy_ev -13013.65424

PM7_Electronic_Energy_ev -178066.86121

PM7_Dipole_Debye 5.97303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 717.55

PM7_COSMO_Volue_cubic_ang 1039.98

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 2.1912582680175876

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

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(OC(C4OC(=O)C)OCCN)C)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O

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

InChI 1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/f/h38H

InChI_3D 1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/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:30,31,28,29,35,36,32,33,34,18,19,1,2,20,21,22,3,10,12,9,11,4,5,6,15,14,16,13,7,8,17,23,26,24,25,27,37,38,56,57,39,40,50,52,49,51,46,47,48,54,53,55,63,62,41,42,58,43,44,45,61,59,60/F:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s8;s7;s10;s12;s9;s11;s13;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s21s26;s22s25;s4;s5;s6;s9;s10;s11;s12;s14;s15;s16;s32;s33;s2s17;s7s25;s8s24;s13s23;s26s34;s27s36;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;/rC:-.5634,-1.2077,0;-8.0519,4.9635,0;-.8675,.4975,0;;-2.325,6.3104,0;-5.9652,-3.4367,0;-8.0229,1.5528,0;-3.5777,2.0199,0;.8675,.4975,0;-3.3085,6.4917,0;-5.2022,-4.0832,0;-8.889,1.0528,0;-3.5748,1.0198,0;-1.9849,5.37,0;-5.7925,-2.4517,0;-4.4423,2.5224,0;-8.0171,2.5528,0;-3.9584,5.7248,0;-9.758,1.5579,0;.8675,1.5027,0;-4.257,-3.7413,0;-4.4453,.5172,0;-.8675,1.5027,0;-2.6347,4.6031,0;-5.3128,2.0197,0;-4.8473,-2.1097,0;-8.8861,3.0579,0;-.9036,-2.148,0;-7.7062,5.9018,0;-5.0741,7.0731,0;-11.4817,1.8601,0;1.4725,3.1448,0;-2.507,-3.7515,0;-3.3177,-.8211,0;-11.2768,5.9471,0;-10.6393,5.1767,0;-11.9143,6.7175,0;-1.2077,-.4429,0;.421,-1.0321,0;-9.0374,4.7936,0;-3.6248,4.7767,0;-9.761,2.5631,0;0,2.0104,0;-4.0747,-2.7528,0;-5.3187,1.0146,0;1.1236,-1.3417,0;-.6005,6.6076,0;-7.6091,-2.8366,0;2.5912,.7997,0;-2.6988,8.1321,0;-6.5472,-5.2029,0;-8.2469,.2861,0;-.8652,4.0251,0;-6.0947,-.728,0;-5.5659,3.864,0;1.8182,4.0831,0;-1.507,-3.7574,0;-7.4121,4.1949,0;-6.2983,1.8499,0;-2.9776,3.6638,0;-1.852,1.3271,0;-4.0825,-1.4654,0;-10.0018,4.4062,0;-1.36,.5838,0;-.321,-.3833,0;-2.3221,6.8104,0;-6.2165,-3.869,0;-7.8528,1.0826,0;-3.0852,1.9335,0;1.0376,.0273,0;-3.7401,6.7442,0;-4.9535,-4.517,0;-9.2111,.6704,0;-3.4033,.5502,0;-1.5511,5.6187,0;-6.2925,-2.4517,0;-4.1202,2.9048,0;-7.5251,2.4636,0;-4.3936,5.4787,0;-9.9295,1.0883,0;1.3597,1.4149,0;-4.1721,-4.234,0;-4.7652,.1329,0;-1.0404,1.9719,0;-2.2025,4.3519,0;-5.4829,2.4899,0;-5.0973,-1.6767,0;-8.5628,3.4394,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;-8.1754,6.0746,0;-7.2371,5.729,0;-7.5334,6.371,0;-4.6889,7.3918,0;-5.3928,7.4583,0;-5.4593,6.7543,0;-11.3954,2.3526,0;-11.5681,1.3676,0;-11.9742,1.9464,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.51,-4.2515,0;-2.5041,-3.2515,0;-2.9956,-1.2035,0;-2.9354,-.499,0;-11.662,5.6283,0;-10.8916,6.2659,0;-10.2541,5.4954,0;-11.0245,4.8579,0;-12.4073,6.6341,0;-11.7401,7.1862,0;-1.6999,-.5306,0;1.6161,-1.2553,0;-.4276,7.0767,0;-7.9924,-3.1576,0;2.9122,.4164,0;-3.0176,8.5173,0;-6.4622,-5.6956,0;-8.4184,-.1836,0;-.3725,4.11,0;-6.5644,-.5565,0;-5.3945,4.3337,0;1.4983,4.4674,0;-1.2596,-4.1919,0;

Duplicates ChEBI194302_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.sdf

Formula	C₃₆H₆₂N₂O₂₅
MW	922.88
InChIKey	HHXVLFFPHDRBIA-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	63
Number_Rings	5
Number_Bonds	129
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	25
ONatoms	27
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	25
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.84
logP	-8.0806
PSA	416.48
MR	196.382
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1084.26189
PM7_Total_Energy_ev	-13013.65424
PM7_Electronic_Energy_ev	-178066.86121
PM7_Dipole_Debye	5.97303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	717.55
PM7_COSMO_Volue_cubic_ang	1039.98
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	2.1912582680175876
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-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-2-(2-aminoethoxy)-5-hydroxy-6-methyl-tetrahydropyran-3-yl] acetate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(OC(C4OC(=O)C)OCCN)C)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O
Canonical_SMILES	NCCO[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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI	1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/f/h38H
InChI_3D	1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/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:30,31,28,29,35,36,32,33,34,18,19,1,2,20,21,22,3,10,12,9,11,4,5,6,15,14,16,13,7,8,17,23,26,24,25,27,37,38,56,57,39,40,50,52,49,51,46,47,48,54,53,55,63,62,41,42,58,43,44,45,61,59,60/F:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s8;s7;s10;s12;s9;s11;s13;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s21s26;s22s25;s4;s5;s6;s9;s10;s11;s12;s14;s15;s16;s32;s33;s2s17;s7s25;s8s24;s13s23;s26s34;s27s36;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;/rC:-.5634,-1.2077,0;-8.0519,4.9635,0;-.8675,.4975,0;;-2.325,6.3104,0;-5.9652,-3.4367,0;-8.0229,1.5528,0;-3.5777,2.0199,0;.8675,.4975,0;-3.3085,6.4917,0;-5.2022,-4.0832,0;-8.889,1.0528,0;-3.5748,1.0198,0;-1.9849,5.37,0;-5.7925,-2.4517,0;-4.4423,2.5224,0;-8.0171,2.5528,0;-3.9584,5.7248,0;-9.758,1.5579,0;.8675,1.5027,0;-4.257,-3.7413,0;-4.4453,.5172,0;-.8675,1.5027,0;-2.6347,4.6031,0;-5.3128,2.0197,0;-4.8473,-2.1097,0;-8.8861,3.0579,0;-.9036,-2.148,0;-7.7062,5.9018,0;-5.0741,7.0731,0;-11.4817,1.8601,0;1.4725,3.1448,0;-2.507,-3.7515,0;-3.3177,-.8211,0;-11.2768,5.9471,0;-10.6393,5.1767,0;-11.9143,6.7175,0;-1.2077,-.4429,0;.421,-1.0321,0;-9.0374,4.7936,0;-3.6248,4.7767,0;-9.761,2.5631,0;0,2.0104,0;-4.0747,-2.7528,0;-5.3187,1.0146,0;1.1236,-1.3417,0;-.6005,6.6076,0;-7.6091,-2.8366,0;2.5912,.7997,0;-2.6988,8.1321,0;-6.5472,-5.2029,0;-8.2469,.2861,0;-.8652,4.0251,0;-6.0947,-.728,0;-5.5659,3.864,0;1.8182,4.0831,0;-1.507,-3.7574,0;-7.4121,4.1949,0;-6.2983,1.8499,0;-2.9776,3.6638,0;-1.852,1.3271,0;-4.0825,-1.4654,0;-10.0018,4.4062,0;-1.36,.5838,0;-.321,-.3833,0;-2.3221,6.8104,0;-6.2165,-3.869,0;-7.8528,1.0826,0;-3.0852,1.9335,0;1.0376,.0273,0;-3.7401,6.7442,0;-4.9535,-4.517,0;-9.2111,.6704,0;-3.4033,.5502,0;-1.5511,5.6187,0;-6.2925,-2.4517,0;-4.1202,2.9048,0;-7.5251,2.4636,0;-4.3936,5.4787,0;-9.9295,1.0883,0;1.3597,1.4149,0;-4.1721,-4.234,0;-4.7652,.1329,0;-1.0404,1.9719,0;-2.2025,4.3519,0;-5.4829,2.4899,0;-5.0973,-1.6767,0;-8.5628,3.4394,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;-8.1754,6.0746,0;-7.2371,5.729,0;-7.5334,6.371,0;-4.6889,7.3918,0;-5.3928,7.4583,0;-5.4593,6.7543,0;-11.3954,2.3526,0;-11.5681,1.3676,0;-11.9742,1.9464,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.51,-4.2515,0;-2.5041,-3.2515,0;-2.9956,-1.2035,0;-2.9354,-.499,0;-11.662,5.6283,0;-10.8916,6.2659,0;-10.2541,5.4954,0;-11.0245,4.8579,0;-12.4073,6.6341,0;-11.7401,7.1862,0;-1.6999,-.5306,0;1.6161,-1.2553,0;-.4276,7.0767,0;-7.9924,-3.1576,0;2.9122,.4164,0;-3.0176,8.5173,0;-6.4622,-5.6956,0;-8.4184,-.1836,0;-.3725,4.11,0;-6.5644,-.5565,0;-5.3945,4.3337,0;1.4983,4.4674,0;-1.2596,-4.1919,0;
Duplicates	ChEBI194302_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p0.sdf