CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194305_p7 (107576)

Formula C₃₄H₆₁N₂O₂₄

MW 881.85

InChIKey SYBMWUGQUPVYGG-DHDGVTSHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 121

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 125

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 25

ONatoms 26

HB_Donor 15

HB_Acceptor 14

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -7.54

logP -10.0685

PSA 412.03

MR 187.902

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -885.06968

PM7_Total_Energy_ev -12452.219

PM7_Electronic_Energy_ev -164184.75566

PM7_Dipole_Debye 29.94704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.556

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 703.62

PM7_COSMO_Volue_cubic_ang 996.06

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 11.556

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -7.6695

PM7_Electronigativity_ev 7.6695

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 7.567378135854883

OPENEYE_Name 2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-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-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]oxyethylammonium

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCC[NH3+])O)OC4C(C(C(C(O4)C)O)O)O)CO)O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES [NH3+]CCO[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)/p+1/fC34H61N2O24/h35-36H/q+1

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)/p+1/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:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-.5634,-1.2077,0;-.8675,.4975,0;;3.0893,-3.2302,0;-3.0634,6.1787,0;-6.7035,-3.5684,0;-4.3161,1.8882,0;.8675,.4975,0;3.738,-2.4692,0;-4.0469,6.36,0;-5.9406,-4.2149,0;-4.3131,.8882,0;2.1048,-3.0546,0;-2.7232,5.2383,0;-6.5308,-2.5834,0;-5.1807,2.3907,0;3.3989,-1.5229,0;-4.6967,5.5931,0;.8675,1.5027,0;-4.9954,-3.8729,0;-5.1836,.3855,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.3731,4.4715,0;-5.5856,-2.2414,0;-6.0512,1.8881,0;-.9036,-2.148,0;5.1243,-1.2309,0;-5.8124,6.9414,0;1.4725,3.1448,0;-3.2454,-3.8832,0;-4.0561,-.9528,0;-9.0076,1.3786,0;-8.0221,1.5484,0;-9.9931,1.2088,0;-1.2077,-.4429,0;.421,-1.0321,0;2.411,-1.3377,0;-4.3631,4.645,0;0,2.0104,0;-4.8131,-2.8845,0;-6.0571,.8829,0;2.4843,-4.8723,0;-1.3388,6.4759,0;-8.3474,-2.9683,0;2.5912,.7997,0;4.8537,-3.8174,0;-3.4371,8.0004,0;-7.2855,-5.3346,0;.3802,-3.3517,0;-1.6036,3.8934,0;-6.8331,-.8597,0;-6.3043,3.7323,0;1.8182,4.0831,0;-2.2454,-3.8891,0;1.1236,-1.3417,0;-3.716,3.5321,0;-2.5903,1.1954,0;-4.8208,-1.5971,0;-7.0367,1.7182,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-3.0605,6.6787,0;-6.9548,-4.0007,0;-3.8236,1.8018,0;1.0376,.0273,0;4.1725,-2.2217,0;-4.4784,6.6125,0;-5.6919,-4.6487,0;-4.1416,.4185,0;2.1033,-3.5546,0;-2.2895,5.4871,0;-7.0308,-2.5834,0;-4.8586,2.7731,0;3.4033,-1.0229,0;-5.1319,5.347,0;1.3597,1.4149,0;-4.9104,-4.3657,0;-5.5035,.0012,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-2.9408,4.2202,0;-5.8356,-1.8084,0;-6.2213,2.3582,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;5.2078,-1.7239,0;5.0409,-.7379,0;5.6173,-1.1474,0;-5.4272,7.2602,0;-6.1312,7.3266,0;-6.1976,6.6226,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2483,-4.3832,0;-3.2424,-3.3832,0;-3.7339,-1.3352,0;-3.6737,-.6306,0;-9.0925,1.8714,0;-8.9227,.8859,0;-7.9372,1.0557,0;-8.107,2.0412,0;-10.078,1.7016,0;-9.9082,.7161,0;-1.6999,-.5306,0;2.8042,-5.2566,0;-1.166,6.9451,0;-8.7308,-3.2893,0;2.9122,.4164,0;5.3467,-3.734,0;-3.7559,8.3856,0;-7.2006,-5.8273,0;.2073,-3.8209,0;-1.1108,3.9783,0;-7.3027,-.6882,0;-6.1328,4.202,0;1.4983,4.4674,0;-1.9979,-4.3236,0;-10.4858,1.1239,0;

Duplicates ChEBI194305_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.sdf

Formula	C₃₄H₆₁N₂O₂₄
MW	881.85
InChIKey	SYBMWUGQUPVYGG-DHDGVTSHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	121
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	125
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	25
ONatoms	26
HB_Donor	15
HB_Acceptor	14
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-7.54
logP	-10.0685
PSA	412.03
MR	187.902
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-885.06968
PM7_Total_Energy_ev	-12452.219
PM7_Electronic_Energy_ev	-164184.75566
PM7_Dipole_Debye	29.94704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.556
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	703.62
PM7_COSMO_Volue_cubic_ang	996.06
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	11.556
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-7.6695
PM7_Electronigativity_ev	7.6695
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	7.567378135854883
OPENEYE_Name	2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-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-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]oxyethylammonium
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCC[NH3+])O)OC4C(C(C(C(O4)C)O)O)O)CO)O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	[NH3+]CCO[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)/p+1/fC34H61N2O24/h35-36H/q+1
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)/p+1/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:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-.5634,-1.2077,0;-.8675,.4975,0;;3.0893,-3.2302,0;-3.0634,6.1787,0;-6.7035,-3.5684,0;-4.3161,1.8882,0;.8675,.4975,0;3.738,-2.4692,0;-4.0469,6.36,0;-5.9406,-4.2149,0;-4.3131,.8882,0;2.1048,-3.0546,0;-2.7232,5.2383,0;-6.5308,-2.5834,0;-5.1807,2.3907,0;3.3989,-1.5229,0;-4.6967,5.5931,0;.8675,1.5027,0;-4.9954,-3.8729,0;-5.1836,.3855,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.3731,4.4715,0;-5.5856,-2.2414,0;-6.0512,1.8881,0;-.9036,-2.148,0;5.1243,-1.2309,0;-5.8124,6.9414,0;1.4725,3.1448,0;-3.2454,-3.8832,0;-4.0561,-.9528,0;-9.0076,1.3786,0;-8.0221,1.5484,0;-9.9931,1.2088,0;-1.2077,-.4429,0;.421,-1.0321,0;2.411,-1.3377,0;-4.3631,4.645,0;0,2.0104,0;-4.8131,-2.8845,0;-6.0571,.8829,0;2.4843,-4.8723,0;-1.3388,6.4759,0;-8.3474,-2.9683,0;2.5912,.7997,0;4.8537,-3.8174,0;-3.4371,8.0004,0;-7.2855,-5.3346,0;.3802,-3.3517,0;-1.6036,3.8934,0;-6.8331,-.8597,0;-6.3043,3.7323,0;1.8182,4.0831,0;-2.2454,-3.8891,0;1.1236,-1.3417,0;-3.716,3.5321,0;-2.5903,1.1954,0;-4.8208,-1.5971,0;-7.0367,1.7182,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-3.0605,6.6787,0;-6.9548,-4.0007,0;-3.8236,1.8018,0;1.0376,.0273,0;4.1725,-2.2217,0;-4.4784,6.6125,0;-5.6919,-4.6487,0;-4.1416,.4185,0;2.1033,-3.5546,0;-2.2895,5.4871,0;-7.0308,-2.5834,0;-4.8586,2.7731,0;3.4033,-1.0229,0;-5.1319,5.347,0;1.3597,1.4149,0;-4.9104,-4.3657,0;-5.5035,.0012,0;-1.0404,1.9719,0;1.3319,-2.3571,0;-2.9408,4.2202,0;-5.8356,-1.8084,0;-6.2213,2.3582,0;-.4335,-2.3181,0;-1.3738,-1.9779,0;-1.0737,-2.6182,0;5.2078,-1.7239,0;5.0409,-.7379,0;5.6173,-1.1474,0;-5.4272,7.2602,0;-6.1312,7.3266,0;-6.1976,6.6226,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.2483,-4.3832,0;-3.2424,-3.3832,0;-3.7339,-1.3352,0;-3.6737,-.6306,0;-9.0925,1.8714,0;-8.9227,.8859,0;-7.9372,1.0557,0;-8.107,2.0412,0;-10.078,1.7016,0;-9.9082,.7161,0;-1.6999,-.5306,0;2.8042,-5.2566,0;-1.166,6.9451,0;-8.7308,-3.2893,0;2.9122,.4164,0;5.3467,-3.734,0;-3.7559,8.3856,0;-7.2006,-5.8273,0;.2073,-3.8209,0;-1.1108,3.9783,0;-7.3027,-.6882,0;-6.1328,4.202,0;1.4983,4.4674,0;-1.9979,-4.3236,0;-10.4858,1.1239,0;
Duplicates	ChEBI194305_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194305_p7.sdf