CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193927 (107271)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey XCUQINBMYSWRHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 21

HB_Donor 15

HB_Acceptor 15

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.84

logP -10.362

PSA 358.83

MR 132.963

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -924.44478

PM7_Total_Energy_ev -9716.42001

PM7_Electronic_Energy_ev -111274.5345

PM7_Dipole_Debye 6.54347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 482.19

PM7_COSMO_Volue_cubic_ang 730.17

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 10.793

PM7_Global_Hardness_ev 5.3965

PM7_Global_Softness_ev 0.1853052904660428

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.349125

PM7_Electrophilicity_ev 2.119179676642268

OPENEYE_Name (1~{S},2~{R},4~{R},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

SMILES C1(C(C(C(C(C1O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2

InChI_3D 1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:22,24,23,16,18,17,11,12,10,7,8,6,1,2,3,4,5,14,15,13,9,20,21,19,42,37,38,36,34,35,33,28,29,30,31,32,40,41,39,45,44,26,27,25,43/E:(14,15)(16,17)(33,34)(35,36)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s4s5;s6;s7;s8;s6;s7;s8;s11;s10;s12;s13;s14;s15;s16;s17;s18;s17s19;s16s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s22;s9s19;s21s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:3.5652,5.078,0;3.5622,4.078,0;2.7036,5.5857,0;2.6887,3.5806,0;1.8301,5.0882,0;;-8.7539,6.6876,0;-6.2943,.8339,0;1.8182,4.0831,0;-.8675,.4975,0;-7.8953,7.2003,0;-6.3031,1.8339,0;.8675,.4975,0;-8.745,5.6876,0;-5.4268,.3365,0;-7.0189,6.708,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.8686,5.1953,0;-4.5592,.8443,0;-5.2909,6.4312,0;-2.5903,1.1954,0;-6.571,3.6734,0;0,2.0104,0;-7.0011,5.703,0;-4.5592,1.8494,0;4.175,6.7184,0;5.2868,4.3751,0;1.5879,6.9339,0;3.8083,2.2356,0;.1038,4.8013,0;1.1236,-1.3417,0;-10.4739,6.365,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-9.0385,8.5253,0;-8.0241,1.5166,0;2.5912,.7997,0;-9.3257,4.0367,0;-4.2953,-.9985,0;-4.3035,6.2731,0;1.2132,2.441,0;-3.5748,1.0198,0;-7.2198,4.4343,0;4.0571,4.9888,0;3.7309,3.6073,0;3.0279,5.9662,0;2.3665,3.1982,0;1.6628,5.5594,0;-.321,-.3833,0;-8.9309,7.1552,0;-6.7873,.9174,0;1.3265,4.1738,0;-1.36,.5838,0;-7.5788,7.5874,0;-6.4774,2.3026,0;1.0376,.0273,0;-9.2382,5.7695,0;-5.7467,-.0478,0;-6.8543,7.1801,0;-1.0404,1.9719,0;-5.118,2.7278,0;1.3597,1.4149,0;-8.1862,4.8091,0;-4.3864,.3751,0;-5.2118,6.9249,0;-5.37,5.9375,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.9515,3.349,0;-6.1905,3.9977,0;4.668,6.8018,0;5.6067,3.9908,0;1.7621,7.4026,0;3.6354,1.7664,0;-.2139,5.1875,0;.9521,-1.8113,0;-10.7994,6.7445,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.8739,8.9974,0;-8.3485,1.897,0;2.9122,.4164,0;-9.8171,3.9446,0;-4.464,-1.4692,0;-3.9881,6.6611,0;

Duplicates ChEBI193927;ChEBI193930

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	XCUQINBMYSWRHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	21
HB_Donor	15
HB_Acceptor	15
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.84
logP	-10.362
PSA	358.83
MR	132.963
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-924.44478
PM7_Total_Energy_ev	-9716.42001
PM7_Electronic_Energy_ev	-111274.5345
PM7_Dipole_Debye	6.54347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	482.19
PM7_COSMO_Volue_cubic_ang	730.17
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	10.793
PM7_Global_Hardness_ev	5.3965
PM7_Global_Softness_ev	0.1853052904660428
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.349125
PM7_Electrophilicity_ev	2.119179676642268
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES	C1(C(C(C(C(C1O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2
InChI_3D	1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:22,24,23,16,18,17,11,12,10,7,8,6,1,2,3,4,5,14,15,13,9,20,21,19,42,37,38,36,34,35,33,28,29,30,31,32,40,41,39,45,44,26,27,25,43/E:(14,15)(16,17)(33,34)(35,36)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s4s5;s6;s7;s8;s6;s7;s8;s11;s10;s12;s13;s14;s15;s16;s17;s18;s17s19;s16s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s22;s9s19;s21s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:3.5652,5.078,0;3.5622,4.078,0;2.7036,5.5857,0;2.6887,3.5806,0;1.8301,5.0882,0;;-8.7539,6.6876,0;-6.2943,.8339,0;1.8182,4.0831,0;-.8675,.4975,0;-7.8953,7.2003,0;-6.3031,1.8339,0;.8675,.4975,0;-8.745,5.6876,0;-5.4268,.3365,0;-7.0189,6.708,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.8686,5.1953,0;-4.5592,.8443,0;-5.2909,6.4312,0;-2.5903,1.1954,0;-6.571,3.6734,0;0,2.0104,0;-7.0011,5.703,0;-4.5592,1.8494,0;4.175,6.7184,0;5.2868,4.3751,0;1.5879,6.9339,0;3.8083,2.2356,0;.1038,4.8013,0;1.1236,-1.3417,0;-10.4739,6.365,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-9.0385,8.5253,0;-8.0241,1.5166,0;2.5912,.7997,0;-9.3257,4.0367,0;-4.2953,-.9985,0;-4.3035,6.2731,0;1.2132,2.441,0;-3.5748,1.0198,0;-7.2198,4.4343,0;4.0571,4.9888,0;3.7309,3.6073,0;3.0279,5.9662,0;2.3665,3.1982,0;1.6628,5.5594,0;-.321,-.3833,0;-8.9309,7.1552,0;-6.7873,.9174,0;1.3265,4.1738,0;-1.36,.5838,0;-7.5788,7.5874,0;-6.4774,2.3026,0;1.0376,.0273,0;-9.2382,5.7695,0;-5.7467,-.0478,0;-6.8543,7.1801,0;-1.0404,1.9719,0;-5.118,2.7278,0;1.3597,1.4149,0;-8.1862,4.8091,0;-4.3864,.3751,0;-5.2118,6.9249,0;-5.37,5.9375,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.9515,3.349,0;-6.1905,3.9977,0;4.668,6.8018,0;5.6067,3.9908,0;1.7621,7.4026,0;3.6354,1.7664,0;-.2139,5.1875,0;.9521,-1.8113,0;-10.7994,6.7445,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.8739,8.9974,0;-8.3485,1.897,0;2.9122,.4164,0;-9.8171,3.9446,0;-4.464,-1.4692,0;-3.9881,6.6611,0;
Duplicates	ChEBI193927;ChEBI193930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193927.sdf