CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193929 (107272)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey FLDFNEBHEXLZRX-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 27

Unbranched_Chain 2

Chiral_Centers 17

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 -5.68

logP -9.744

PSA 347.83

MR 133

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -876.54151

PM7_Total_Energy_ev -9714.38626

PM7_Electronic_Energy_ev -110054.90257

PM7_Dipole_Debye 3.23884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 510.11

PM7_COSMO_Volue_cubic_ang 721.92

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 10.896

PM7_Global_Hardness_ev 5.448

PM7_Global_Softness_ev 0.18355359765051396

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.362

PM7_Electrophilicity_ev 2.126006699706314

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)CO)O)O

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

InChI 1/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

InChI_3D 1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1

AuxInfo 1/0/N:18,20,21,19,23,24,22,10,12,13,11,2,4,5,3,1,6,8,9,7,14,16,17,15,38,40,41,39,42,30,32,33,31,29,34,36,37,35,45,44,25,27,28,26,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s23;s14s15;s17s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;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:;-.8675,.4975,0;.7799,5.3291,0;8.0783,6.2215,0;5.2903,.8099,0;.8675,.4975,0;.8475,4.3299,0;7.3785,5.505,0;4.6504,1.5803,0;-.8675,1.5027,0;1.7088,5.6992,0;7.6115,7.1058,0;6.2183,1.1822,0;.8675,1.5027,0;1.8182,4.0831,0;6.4797,5.947,0;5.1833,2.4283,0;-2.5903,1.1954,0;.8915,7.2467,0;7.1411,8.7914,0;7.9436,1.4751,0;2.7156,3.6418,0;5.5106,6.1934,0;5.529,3.3666,0;0,2.0104,0;2.3528,4.9337,0;6.6248,6.9411,0;6.1569,2.1807,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.9445,5.0305,0;9.1967,4.8756,0;3.8354,-.1627,0;1.8525,.6702,0;-.1518,4.3678,0;6.8452,4.6592,0;3.8645,2.1986,0;-3.5748,1.0198,0;.4245,8.1309,0;6.8723,9.7546,0;8.9295,1.6424,0;4.5414,6.4398,0;1.2132,2.441,0;3.6129,3.2005,0;5.8747,4.3049,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;8.4939,6.4995,0;5.5236,.3676,0;1.0376,.0273,0;.7761,3.835,0;7.771,5.1953,0;4.3015,1.2221,0;-1.0404,1.9719,0;2.1235,5.9785,0;8.0761,7.2908,0;6.354,.701,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4494,7.0132,0;1.3336,7.4802,0;7.6227,8.9258,0;6.6595,8.657,0;8.0273,.9821,0;7.86,1.968,0;2.4949,3.1932,0;2.9362,4.0905,0;5.6338,6.678,0;5.3874,5.7088,0;5.9982,3.1937,0;5.0599,3.5395,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-1.2647,5.4145,0;9.6895,4.96,0;3.8683,-.6617,0;2.1735,.2869,0;-.418,3.9446,0;7.0781,4.2167,0;3.4002,2.0129,0;-3.7449,.5497,0;-.0751,8.1498,0;7.2222,10.1118,0;9.2484,1.2573,0;4.4058,6.9211,0;

Duplicates ChEBI193929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	FLDFNEBHEXLZRX-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	27
Unbranched_Chain	2
Chiral_Centers	17
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	-5.68
logP	-9.744
PSA	347.83
MR	133
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-876.54151
PM7_Total_Energy_ev	-9714.38626
PM7_Electronic_Energy_ev	-110054.90257
PM7_Dipole_Debye	3.23884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	510.11
PM7_COSMO_Volue_cubic_ang	721.92
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	10.896
PM7_Global_Hardness_ev	5.448
PM7_Global_Softness_ev	0.18355359765051396
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.362
PM7_Electrophilicity_ev	2.126006699706314
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2
InChI_3D	1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
AuxInfo	1/0/N:18,20,21,19,23,24,22,10,12,13,11,2,4,5,3,1,6,8,9,7,14,16,17,15,38,40,41,39,42,30,32,33,31,29,34,36,37,35,45,44,25,27,28,26,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s23;s14s15;s17s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;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:;-.8675,.4975,0;.7799,5.3291,0;8.0783,6.2215,0;5.2903,.8099,0;.8675,.4975,0;.8475,4.3299,0;7.3785,5.505,0;4.6504,1.5803,0;-.8675,1.5027,0;1.7088,5.6992,0;7.6115,7.1058,0;6.2183,1.1822,0;.8675,1.5027,0;1.8182,4.0831,0;6.4797,5.947,0;5.1833,2.4283,0;-2.5903,1.1954,0;.8915,7.2467,0;7.1411,8.7914,0;7.9436,1.4751,0;2.7156,3.6418,0;5.5106,6.1934,0;5.529,3.3666,0;0,2.0104,0;2.3528,4.9337,0;6.6248,6.9411,0;6.1569,2.1807,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.9445,5.0305,0;9.1967,4.8756,0;3.8354,-.1627,0;1.8525,.6702,0;-.1518,4.3678,0;6.8452,4.6592,0;3.8645,2.1986,0;-3.5748,1.0198,0;.4245,8.1309,0;6.8723,9.7546,0;8.9295,1.6424,0;4.5414,6.4398,0;1.2132,2.441,0;3.6129,3.2005,0;5.8747,4.3049,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;8.4939,6.4995,0;5.5236,.3676,0;1.0376,.0273,0;.7761,3.835,0;7.771,5.1953,0;4.3015,1.2221,0;-1.0404,1.9719,0;2.1235,5.9785,0;8.0761,7.2908,0;6.354,.701,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;.4494,7.0132,0;1.3336,7.4802,0;7.6227,8.9258,0;6.6595,8.657,0;8.0273,.9821,0;7.86,1.968,0;2.4949,3.1932,0;2.9362,4.0905,0;5.6338,6.678,0;5.3874,5.7088,0;5.9982,3.1937,0;5.0599,3.5395,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-1.2647,5.4145,0;9.6895,4.96,0;3.8683,-.6617,0;2.1735,.2869,0;-.418,3.9446,0;7.0781,4.2167,0;3.4002,2.0129,0;-3.7449,.5497,0;-.0751,8.1498,0;7.2222,10.1118,0;9.2484,1.2573,0;4.4058,6.9211,0;
Duplicates	ChEBI193929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193929.sdf