CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17631_s0 (6514)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey NXPDEZAEUSDDQF-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 -6.9

logP -9.7488

PSA 347.83

MR 132.886

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -889.2081

PM7_Total_Energy_ev -9715.19858

PM7_Electronic_Energy_ev -105596.90928

PM7_Dipole_Debye 4.26271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 549.28

PM7_COSMO_Volue_cubic_ang 717.34

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 10.941

PM7_Global_Hardness_ev 5.4705

PM7_Global_Softness_ev 0.18279864729001005

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.367625

PM7_Electrophilicity_ev 2.115063545379764

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4C(C(C(OC4O)CO)O)O)CO)O)O)CO)O)CO)O)O

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

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

InChI_3D 1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/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:22,21,23,24,14,13,15,16,5,6,7,8,1,2,3,9,10,4,11,12,19,17,18,20,40,39,41,42,32,33,34,35,29,30,31,36,37,38,27,25,26,28,43,45,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s4;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s16s18;s14s19;s15s20;s1;s2;s3;s5;s6;s7;s8;s9;s10;s19;s21;s22;s23;s24;s4s17;s12s18;s11s20;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:;4.644,.196,0;7.1352,5.0292,0;1.8182,4.0831,0;-.8675,.4975,0;4.973,-.7483,0;7.9998,4.5266,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;5.2928,.957,0;6.2648,4.5369,0;-.8675,1.5027,0;5.961,-.9336,0;7.9938,3.5214,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;6.2808,.7717,0;6.2588,3.5317,0;-1.4725,3.1448,0;7.4635,-1.8309,0;8.589,1.8758,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;6.6199,-.1745,0;7.1233,3.0189,0;1.1236,-1.3417,0;4.0088,.9684,0;6.0196,6.3775,0;-1.4629,-1.1481,0;3.2459,-1.0302,0;8.6049,6.1687,0;.0946,4.7811,0;1.8525,.6702,0;3.3211,2.8095,0;7.2668,.9385,0;-1.8182,4.0831,0;8.322,-2.3436,0;8.9292,.9354,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;5.9075,2.5954,0;-.321,-.3833,0;4.208,-.0489,0;7.4585,5.4107,0;1.326,4.1709,0;-1.36,.5838,0;4.9671,-1.2483,0;8.4917,4.4373,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;4.862,1.2108,0;6.0975,5.0081,0;-1.3597,1.4149,0;5.784,-1.4012,0;8.4865,3.6063,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;6.2852,1.2717,0;5.7671,3.6224,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.2071,-2.2601,0;7.7199,-1.4016,0;9.0592,2.0458,0;8.1189,1.7057,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;3.5155,.8864,0;6.1939,6.8462,0;-1.9551,-1.2359,0;3.0689,-1.4978,0;9.0976,6.2535,0;-.2264,5.1644,0;2.1735,.2869,0;3.1482,2.3403,0;7.5855,.5533,0;-2.311,4.168,0;8.3146,-2.8435,0;9.4214,.8476,0;4.2845,8.1612,0;

Duplicates ChEBI17631_s0;ChEBI64166;ChEBI157139

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	NXPDEZAEUSDDQF-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	-6.9
logP	-9.7488
PSA	347.83
MR	132.886
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-889.2081
PM7_Total_Energy_ev	-9715.19858
PM7_Electronic_Energy_ev	-105596.90928
PM7_Dipole_Debye	4.26271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	549.28
PM7_COSMO_Volue_cubic_ang	717.34
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	10.941
PM7_Global_Hardness_ev	5.4705
PM7_Global_Softness_ev	0.18279864729001005
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.367625
PM7_Electrophilicity_ev	2.115063545379764
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4C(C(C(OC4O)CO)O)O)CO)O)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[C@@H](O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2
InChI_3D	1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/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:22,21,23,24,14,13,15,16,5,6,7,8,1,2,3,9,10,4,11,12,19,17,18,20,40,39,41,42,32,33,34,35,29,30,31,36,37,38,27,25,26,28,43,45,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s4;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s16s18;s14s19;s15s20;s1;s2;s3;s5;s6;s7;s8;s9;s10;s19;s21;s22;s23;s24;s4s17;s12s18;s11s20;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:;4.644,.196,0;7.1352,5.0292,0;1.8182,4.0831,0;-.8675,.4975,0;4.973,-.7483,0;7.9998,4.5266,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;5.2928,.957,0;6.2648,4.5369,0;-.8675,1.5027,0;5.961,-.9336,0;7.9938,3.5214,0;2.6903,5.5832,0;.8675,1.5027,0;3.5533,4.0781,0;6.2808,.7717,0;6.2588,3.5317,0;-1.4725,3.1448,0;7.4635,-1.8309,0;8.589,1.8758,0;3.8139,6.9248,0;0,2.0104,0;3.5622,5.0832,0;6.6199,-.1745,0;7.1233,3.0189,0;1.1236,-1.3417,0;4.0088,.9684,0;6.0196,6.3775,0;-1.4629,-1.1481,0;3.2459,-1.0302,0;8.6049,6.1687,0;.0946,4.7811,0;1.8525,.6702,0;3.3211,2.8095,0;7.2668,.9385,0;-1.8182,4.0831,0;8.322,-2.3436,0;8.9292,.9354,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;5.9075,2.5954,0;-.321,-.3833,0;4.208,-.0489,0;7.4585,5.4107,0;1.326,4.1709,0;-1.36,.5838,0;4.9671,-1.2483,0;8.4917,4.4373,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;4.862,1.2108,0;6.0975,5.0081,0;-1.3597,1.4149,0;5.784,-1.4012,0;8.4865,3.6063,0;2.3693,5.9665,0;1.3597,1.4149,0;3.722,3.6074,0;6.2852,1.2717,0;5.7671,3.6224,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.2071,-2.2601,0;7.7199,-1.4016,0;9.0592,2.0458,0;8.1189,1.7057,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;3.5155,.8864,0;6.1939,6.8462,0;-1.9551,-1.2359,0;3.0689,-1.4978,0;9.0976,6.2535,0;-.2264,5.1644,0;2.1735,.2869,0;3.1482,2.3403,0;7.5855,.5533,0;-2.311,4.168,0;8.3146,-2.8435,0;9.4214,.8476,0;4.2845,8.1612,0;
Duplicates	ChEBI17631_s0;ChEBI64166;ChEBI157139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17631_s0.sdf