CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17164 (6189)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey UQZIYBXSHAGNOE-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 25

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 21

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -6.95

logP -9.7472

PSA 347.83

MR 132.924

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -907.4556

PM7_Total_Energy_ev -9715.8451

PM7_Electronic_Energy_ev -106019.1944

PM7_Dipole_Debye 5.02194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 531.84

PM7_COSMO_Volue_cubic_ang 715.36

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 10.748

PM7_Global_Hardness_ev 5.374

PM7_Global_Softness_ev 0.18608113137327875

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.3435

PM7_Electrophilicity_ev 2.0824675288425754

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[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/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2

InChI_3D 1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

AuxInfo 1/0/N:20,23,22,21,24,12,15,14,13,5,6,4,7,2,3,1,9,10,8,11,17,18,16,19,40,41,42,33,34,32,35,30,31,29,37,38,36,39,45,44,26,27,25,28,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s13s16;s12s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s23;s24;s16s19;s18s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-8.7539,6.6876,0;-6.2943,.8339,0;-.8675,.4975,0;-7.8953,7.2003,0;-6.3031,1.8339,0;3.4168,4.3576,0;.8675,.4975,0;-8.745,5.6876,0;-5.4268,.3365,0;2.717,3.6411,0;-7.0189,6.708,0;-.8675,1.5027,0;-5.4356,2.3417,0;2.95,5.2419,0;.8675,1.5027,0;-7.8686,5.1953,0;-4.5592,.8443,0;1.8182,4.0831,0;-5.2909,6.4312,0;-2.5903,1.1954,0;-6.571,3.6734,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-7.0011,5.703,0;-4.5592,1.8494,0;1.9633,5.0772,0;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;4.5352,3.0116,0;2.5912,.7997,0;-9.3257,4.0367,0;-4.2953,-.9985,0;2.1836,2.7953,0;-4.3035,6.2731,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-7.2198,4.4343,0;-.321,-.3833,0;-8.9309,7.1552,0;-6.7873,.9174,0;-1.36,.5838,0;-7.5788,7.5874,0;-6.4774,2.3026,0;3.8324,4.6356,0;1.0376,.0273,0;-9.2382,5.7695,0;-5.7467,-.0478,0;3.1095,3.3314,0;-6.8543,7.1801,0;-1.0404,1.9719,0;-5.118,2.7278,0;3.4145,5.4269,0;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;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.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;5.028,3.0961,0;2.9122,.4164,0;-9.8171,3.9446,0;-4.464,-1.4692,0;2.4166,2.3528,0;-3.9881,6.6611,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI17164;ChEBI60167_s0;ChEBI183019_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	UQZIYBXSHAGNOE-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	25
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	21
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-6.95
logP	-9.7472
PSA	347.83
MR	132.924
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-907.4556
PM7_Total_Energy_ev	-9715.8451
PM7_Electronic_Energy_ev	-106019.1944
PM7_Dipole_Debye	5.02194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	531.84
PM7_COSMO_Volue_cubic_ang	715.36
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	10.748
PM7_Global_Hardness_ev	5.374
PM7_Global_Softness_ev	0.18608113137327875
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.3435
PM7_Electrophilicity_ev	2.0824675288425754
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[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/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2
InChI_3D	1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
AuxInfo	1/0/N:20,23,22,21,24,12,15,14,13,5,6,4,7,2,3,1,9,10,8,11,17,18,16,19,40,41,42,33,34,32,35,30,31,29,37,38,36,39,45,44,26,27,25,28,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s13s16;s12s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s23;s24;s16s19;s18s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-8.7539,6.6876,0;-6.2943,.8339,0;-.8675,.4975,0;-7.8953,7.2003,0;-6.3031,1.8339,0;3.4168,4.3576,0;.8675,.4975,0;-8.745,5.6876,0;-5.4268,.3365,0;2.717,3.6411,0;-7.0189,6.708,0;-.8675,1.5027,0;-5.4356,2.3417,0;2.95,5.2419,0;.8675,1.5027,0;-7.8686,5.1953,0;-4.5592,.8443,0;1.8182,4.0831,0;-5.2909,6.4312,0;-2.5903,1.1954,0;-6.571,3.6734,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-7.0011,5.703,0;-4.5592,1.8494,0;1.9633,5.0772,0;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;4.5352,3.0116,0;2.5912,.7997,0;-9.3257,4.0367,0;-4.2953,-.9985,0;2.1836,2.7953,0;-4.3035,6.2731,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-3.5748,1.0198,0;-7.2198,4.4343,0;-.321,-.3833,0;-8.9309,7.1552,0;-6.7873,.9174,0;-1.36,.5838,0;-7.5788,7.5874,0;-6.4774,2.3026,0;3.8324,4.6356,0;1.0376,.0273,0;-9.2382,5.7695,0;-5.7467,-.0478,0;3.1095,3.3314,0;-6.8543,7.1801,0;-1.0404,1.9719,0;-5.118,2.7278,0;3.4145,5.4269,0;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;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.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;5.028,3.0961,0;2.9122,.4164,0;-9.8171,3.9446,0;-4.464,-1.4692,0;2.4166,2.3528,0;-3.9881,6.6611,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI17164;ChEBI60167_s0;ChEBI183019_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17164.sdf