CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17914 (6711)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey BBDDNJOSUSATQZ-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 20

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 -7.58

logP -9.7488

PSA 347.83

MR 132.886

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -884.85084

PM7_Total_Energy_ev -9714.80448

PM7_Electronic_Energy_ev -105761.45215

PM7_Dipole_Debye 10.43033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 541.19

PM7_COSMO_Volue_cubic_ang 727.44

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 2.0898190931234777

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)CO)O)O)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O

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

InChI 1/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2

InChI_3D 1S/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2/t5-,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:21,22,23,24,13,14,15,16,6,7,5,8,2,3,1,10,11,9,12,4,17,19,20,18,41,42,33,34,32,35,30,31,29,37,38,36,39,40,44,45,25,27,28,26,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s6;s7;s5;s8;s12;s9;s10;s11;s13;s14;s15;s16;s16s17;s15s18;s13s19;s14s20;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s17;s21;s22;s4s18;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-6.2943,.8339,0;6.4216,9.5801,0;1.8182,4.0831,0;-.8675,.4975,0;-6.3031,1.8339,0;7.0704,8.819,0;1.8183,5.0832,0;.8675,.4975,0;-5.4268,.3365,0;5.4371,9.4044,0;2.6813,3.578,0;-5.4356,2.3417,0;6.7312,7.8728,0;-.8675,1.5027,0;2.6903,5.5832,0;3.5533,4.0781,0;.8675,1.5027,0;-4.5592,.8443,0;5.098,8.4582,0;-4.324,3.6932,0;6.7467,6.1228,0;-2.5903,1.1954,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;-4.5592,1.8494,0;5.7433,7.6875,0;1.1236,-1.3417,0;-6.8848,-.8135,0;5.8166,11.2221,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;8.1861,10.1673,0;.0946,4.7811,0;2.5912,.7997,0;-4.2953,-.9985,0;3.7125,9.7015,0;3.8009,2.2331,0;4.5393,4.2449,0;-3.6887,4.4656,0;6.7555,5.1229,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4559,7.6915,0;-.321,-.3833,0;-6.7873,.9174,0;6.8532,9.8326,0;1.326,4.1709,0;-1.36,.5838,0;-6.4774,2.3026,0;7.5049,8.5716,0;1.6482,5.5534,0;1.0376,.0273,0;-5.7467,-.0478,0;5.4356,9.9044,0;2.3581,3.1966,0;-5.76,2.7221,0;7.2242,7.7893,0;-1.0404,1.9719,0;2.3693,5.9665,0;3.722,3.6074,0;1.3597,1.4149,0;-4.3864,.3751,0;4.6642,8.7069,0;-4.7101,4.0109,0;-3.9378,3.3756,0;7.2467,6.1273,0;6.2467,6.1184,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-7.3767,-.9027,0;6.1365,11.6064,0;-1.9551,-1.2359,0;-8.3485,1.897,0;8.6791,10.0838,0;-.2264,5.1644,0;2.9122,.4164,0;-4.464,-1.4692,0;3.5397,10.1707,0;3.6281,1.7639,0;4.7136,4.7136,0;-3.8644,4.9337,0;7.1907,4.8767,0;

Duplicates ChEBI17914

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	BBDDNJOSUSATQZ-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	20
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	-7.58
logP	-9.7488
PSA	347.83
MR	132.886
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-884.85084
PM7_Total_Energy_ev	-9714.80448
PM7_Electronic_Energy_ev	-105761.45215
PM7_Dipole_Debye	10.43033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	541.19
PM7_COSMO_Volue_cubic_ang	727.44
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	2.0898190931234777
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5,6-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)CO)O)O)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O[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)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2
InChI_3D	1S/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2/t5-,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:21,22,23,24,13,14,15,16,6,7,5,8,2,3,1,10,11,9,12,4,17,19,20,18,41,42,33,34,32,35,30,31,29,37,38,36,39,40,44,45,25,27,28,26,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s6;s7;s5;s8;s12;s9;s10;s11;s13;s14;s15;s16;s16s17;s15s18;s13s19;s14s20;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s17;s21;s22;s4s18;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-6.2943,.8339,0;6.4216,9.5801,0;1.8182,4.0831,0;-.8675,.4975,0;-6.3031,1.8339,0;7.0704,8.819,0;1.8183,5.0832,0;.8675,.4975,0;-5.4268,.3365,0;5.4371,9.4044,0;2.6813,3.578,0;-5.4356,2.3417,0;6.7312,7.8728,0;-.8675,1.5027,0;2.6903,5.5832,0;3.5533,4.0781,0;.8675,1.5027,0;-4.5592,.8443,0;5.098,8.4582,0;-4.324,3.6932,0;6.7467,6.1228,0;-2.5903,1.1954,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;-4.5592,1.8494,0;5.7433,7.6875,0;1.1236,-1.3417,0;-6.8848,-.8135,0;5.8166,11.2221,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;8.1861,10.1673,0;.0946,4.7811,0;2.5912,.7997,0;-4.2953,-.9985,0;3.7125,9.7015,0;3.8009,2.2331,0;4.5393,4.2449,0;-3.6887,4.4656,0;6.7555,5.1229,0;1.2132,2.441,0;-3.5748,1.0198,0;4.4559,7.6915,0;-.321,-.3833,0;-6.7873,.9174,0;6.8532,9.8326,0;1.326,4.1709,0;-1.36,.5838,0;-6.4774,2.3026,0;7.5049,8.5716,0;1.6482,5.5534,0;1.0376,.0273,0;-5.7467,-.0478,0;5.4356,9.9044,0;2.3581,3.1966,0;-5.76,2.7221,0;7.2242,7.7893,0;-1.0404,1.9719,0;2.3693,5.9665,0;3.722,3.6074,0;1.3597,1.4149,0;-4.3864,.3751,0;4.6642,8.7069,0;-4.7101,4.0109,0;-3.9378,3.3756,0;7.2467,6.1273,0;6.2467,6.1184,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-7.3767,-.9027,0;6.1365,11.6064,0;-1.9551,-1.2359,0;-8.3485,1.897,0;8.6791,10.0838,0;-.2264,5.1644,0;2.9122,.4164,0;-4.464,-1.4692,0;3.5397,10.1707,0;3.6281,1.7639,0;4.7136,4.7136,0;-3.8644,4.9337,0;7.1907,4.8767,0;
Duplicates	ChEBI17914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17914.sdf