CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2511 (629)

Formula C₂₄H₃₈O₁₉

MW 630.55

InChIKey MJQHZNBUODTQTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 19

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -5.24

logP -7.6576

PSA 285.37

MR 126.181

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -753.35687

PM7_Total_Energy_ev -9069.36291

PM7_Electronic_Energy_ev -89509.49502

PM7_Dipole_Debye 2.52499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 552.58

PM7_COSMO_Volue_cubic_ang 670.69

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 10.792

PM7_Global_Hardness_ev 5.396

PM7_Global_Softness_ev 0.18532246108228317

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.349

PM7_Electrophilicity_ev 2.0985990548554483

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(1~{S},3~{S},4~{S},5~{S},8~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},3~{R},4~{S},5~{S},8~{R})-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2

InChI_3D 1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,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:23,24,1,2,17,18,3,4,13,14,11,15,9,16,10,7,8,12,5,6,19,21,22,20,39,40,34,35,33,36,31,37,32,38,25,26,27,29,30,28,42,41,43/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6;;;s11;s12;s11;s12;s13;s14;s9;s10;s15;s16;s17;s18;s1s5;s2s6;s3s19;s4s20;s17s21;s18s22;s9;s10;s11;s13;s14;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-2.4504,.51,0;1.1392,8.462,0;-1.5056,.8716,0;2.0951,8.1311,0;-1.5056,-.866,0;.9773,6.8008,0;-.9053,-.0567,0;1.9575,7.0342,0;-.5,-.866,0;1.7472,6.1538,0;6.419,7.3052,0;3.2893,3.0474,0;6.2573,8.2921,0;3.7913,2.1825,0;5.6489,6.6672,0;2.2893,3.051,0;5.3159,8.6446,0;3.2881,1.3123,0;;2.6871,6.4952,0;4.7075,7.0197,0;1.7861,2.1807,0;3.9902,9.7869,0;2.9899,-.4121,0;-2.4554,-.4956,0;.4884,7.6954,0;-.5,.8716,0;2.865,7.4842,0;4.5362,8.0102,0;2.283,1.307,0;1.1445,-1.4645,0;.4059,5.0299,0;7.2815,5.7825,0;8.0071,8.2726,0;5.1304,3.3091,0;5.1418,5.8054,0;1.3502,3.3945,0;.7672,.6414,0;3.2326,10.4397,0;2.8195,-1.3975,0;.4404,1.062,0;3.7075,7.025,0;2.9882,4.7713,0;-2.9469,.4509,0;-2.5702,.9954,0;.721,8.7362,0;1.3597,8.9108,0;-1.5965,1.3633,0;2.3419,8.566,0;-1.598,-1.3574,0;.5904,6.484,0;-.5421,-.4003,0;2.0145,6.5374,0;-.5868,-1.3584,0;1.9969,5.7207,0;6.8905,7.4714,0;3.7591,3.2186,0;6.3491,8.7836,0;4.1744,1.8612,0;6.0296,6.3431,0;2.3774,3.5431,0;5.5707,9.0747,0;3.7582,1.1419,0;.3827,-.3218,0;3.1871,6.4939,0;4.6171,6.528,0;1.404,2.5031,0;4.3166,10.1657,0;3.6638,9.4082,0;3.4826,-.4973,0;2.4972,-.3269,0;1.2313,-1.957,0;-.0639,5.2012,0;7.7815,5.7784,0;8.262,8.7028,0;5.6005,3.1387,0;5.3882,5.3703,0;.9666,3.0737,0;1.2368,.4695,0;3.3259,10.9309,0;3.2036,-1.7176,0;

Duplicates ChEBI2511

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.sdf

Formula	C₂₄H₃₈O₁₉
MW	630.55
InChIKey	MJQHZNBUODTQTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	19
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-5.24
logP	-7.6576
PSA	285.37
MR	126.181
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-753.35687
PM7_Total_Energy_ev	-9069.36291
PM7_Electronic_Energy_ev	-89509.49502
PM7_Dipole_Debye	2.52499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	552.58
PM7_COSMO_Volue_cubic_ang	670.69
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	10.792
PM7_Global_Hardness_ev	5.396
PM7_Global_Softness_ev	0.18532246108228317
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.349
PM7_Electrophilicity_ev	2.0985990548554483
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(1~{S},3~{S},4~{S},5~{S},8~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},3~{R},4~{S},5~{S},8~{R})-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@@H]([C@@H](O3)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2
InChI_3D	1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,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:23,24,1,2,17,18,3,4,13,14,11,15,9,16,10,7,8,12,5,6,19,21,22,20,39,40,34,35,33,36,31,37,32,38,25,26,27,29,30,28,42,41,43/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6;;;s11;s12;s11;s12;s13;s14;s9;s10;s15;s16;s17;s18;s1s5;s2s6;s3s19;s4s20;s17s21;s18s22;s9;s10;s11;s13;s14;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-2.4504,.51,0;1.1392,8.462,0;-1.5056,.8716,0;2.0951,8.1311,0;-1.5056,-.866,0;.9773,6.8008,0;-.9053,-.0567,0;1.9575,7.0342,0;-.5,-.866,0;1.7472,6.1538,0;6.419,7.3052,0;3.2893,3.0474,0;6.2573,8.2921,0;3.7913,2.1825,0;5.6489,6.6672,0;2.2893,3.051,0;5.3159,8.6446,0;3.2881,1.3123,0;;2.6871,6.4952,0;4.7075,7.0197,0;1.7861,2.1807,0;3.9902,9.7869,0;2.9899,-.4121,0;-2.4554,-.4956,0;.4884,7.6954,0;-.5,.8716,0;2.865,7.4842,0;4.5362,8.0102,0;2.283,1.307,0;1.1445,-1.4645,0;.4059,5.0299,0;7.2815,5.7825,0;8.0071,8.2726,0;5.1304,3.3091,0;5.1418,5.8054,0;1.3502,3.3945,0;.7672,.6414,0;3.2326,10.4397,0;2.8195,-1.3975,0;.4404,1.062,0;3.7075,7.025,0;2.9882,4.7713,0;-2.9469,.4509,0;-2.5702,.9954,0;.721,8.7362,0;1.3597,8.9108,0;-1.5965,1.3633,0;2.3419,8.566,0;-1.598,-1.3574,0;.5904,6.484,0;-.5421,-.4003,0;2.0145,6.5374,0;-.5868,-1.3584,0;1.9969,5.7207,0;6.8905,7.4714,0;3.7591,3.2186,0;6.3491,8.7836,0;4.1744,1.8612,0;6.0296,6.3431,0;2.3774,3.5431,0;5.5707,9.0747,0;3.7582,1.1419,0;.3827,-.3218,0;3.1871,6.4939,0;4.6171,6.528,0;1.404,2.5031,0;4.3166,10.1657,0;3.6638,9.4082,0;3.4826,-.4973,0;2.4972,-.3269,0;1.2313,-1.957,0;-.0639,5.2012,0;7.7815,5.7784,0;8.262,8.7028,0;5.6005,3.1387,0;5.3882,5.3703,0;.9666,3.0737,0;1.2368,.4695,0;3.3259,10.9309,0;3.2036,-1.7176,0;
Duplicates	ChEBI2511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2511.sdf