CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195120 (2537792)

Formula C₃₂H₅₈O₁₇

MW 714.8

InChIKey XLLXHZHLLKCNOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 20

ONatoms 17

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.54

logP -2.2536

PSA 255.91

MR 166.618

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -779.20672

PM7_Total_Energy_ev -9734.25789

PM7_Electronic_Energy_ev -107885.22209

PM7_Dipole_Debye 3.3747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 680.42

PM7_COSMO_Volue_cubic_ang 851.75

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 2.072166987510564

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2C)OC3C(C(C(OC3C)OC4C(C(C(OC4C)OCCCCCCCC)O)O)O)O)O)O)C)O)O

Canonical_SMILES CCCCCCCCO[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H58O17/c1-6-7-8-9-10-11-12-42-29-23(39)19(35)26(14(3)44-29)48-31-25(41)21(37)28(16(5)46-31)49-32-24(40)20(36)27(15(4)45-32)47-30-22(38)18(34)17(33)13(2)43-30/h13-41H,6-12H2,1-5H3

InChI_3D 1S/C32H58O17/c1-6-7-8-9-10-11-12-42-29-23(39)19(35)26(14(3)44-29)48-31-25(41)21(37)28(16(5)46-31)49-32-24(40)20(36)27(15(4)45-32)47-30-22(38)18(34)17(33)13(2)43-30/h13-41H,6-12H2,1-5H3/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-/m0/s1

AuxInfo 1/0/N:25,21,24,22,23,26,27,28,29,30,31,32,13,16,14,15,5,1,4,2,3,9,12,10,11,8,6,7,20,17,19,18,41,37,40,38,39,42,45,43,44,49,33,36,34,35,46,48,47/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s25;s26;s27;s28;s29;s30;s31;s13s17;s14s18;s15s19;s16s20;s1;s2;s3;s4;s5;s9;s10;s11;s12;s6s17;s7s18;s8s19;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:;.575,3.5579,0;.5751,7.3194,0;.8042,11.7877,0;-.8675,.4975,0;1.5589,3.3794,0;1.5601,7.1467,0;1.7903,11.6207,0;.8675,.4975,0;.2321,4.4973,0;.2267,8.2568,0;.4504,12.723,0;-.8675,1.5027,0;2.2066,4.1481,0;2.2033,7.9192,0;2.4289,12.397,0;.8675,1.5027,0;.8797,5.266,0;.8699,9.0293,0;1.089,13.4993,0;-2.5903,1.1954,0;3.7273,5.0141,0;3.7189,8.7941,0;3.9393,13.2808,0;4.0512,21.9978,0;3.7221,21.0535,0;3.3929,20.1092,0;3.0638,19.1649,0;2.7347,18.2207,0;2.4055,17.2764,0;2.0764,16.3321,0;1.7472,15.3878,0;0,2.0104,0;1.8703,5.0953,0;1.8614,8.8645,0;2.0814,13.3402,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.1468,7.0072,0;-.9158,11.4653,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.4099,5.264,0;-.9046,9.5919,0;-.6888,14.0514,0;1.2132,2.441,0;1.2199,6.2064,0;1.2046,9.9717,0;1.4181,14.4435,0;-.321,-.3833,0;.5735,3.0579,0;.5766,6.8194,0;.8086,11.2877,0;-1.36,.5838,0;1.9912,3.1281,0;1.9939,6.898,0;2.2254,11.3745,0;1.0376,.0273,0;-.201,4.2473,0;-.2048,8.0043,0;.0203,12.4679,0;-1.0404,1.9719,0;2.5265,3.7638,0;2.5254,7.5368,0;2.7532,12.0165,0;1.3597,1.4149,0;.4467,5.516,0;.4354,9.2768,0;.6531,13.7442,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;3.9689,8.3611,0;3.4689,9.2272,0;4.1519,9.0441,0;4.1918,12.8493,0;3.6868,13.7124,0;4.3708,13.5333,0;4.5234,21.8332,0;3.5791,22.1624,0;4.2158,22.4699,0;3.2499,21.2181,0;4.1942,20.8889,0;2.9208,20.2738,0;3.8651,19.9447,0;2.5917,19.3295,0;3.5359,19.0004,0;2.2625,18.3852,0;3.2068,18.0561,0;1.9334,17.441,0;2.8777,17.1118,0;1.6042,16.4967,0;2.5485,16.1675,0;1.2751,15.5524,0;2.2194,15.2233,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.3155,6.5365,0;-1.0818,10.9937,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.9024,5.1777,0;-1.3966,9.5027,0;-1.1802,13.9593,0;

Duplicates CHEMBL5195120

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.sdf

Formula	C₃₂H₅₈O₁₇
MW	714.8
InChIKey	XLLXHZHLLKCNOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	20
ONatoms	17
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.54
logP	-2.2536
PSA	255.91
MR	166.618
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-779.20672
PM7_Total_Energy_ev	-9734.25789
PM7_Electronic_Energy_ev	-107885.22209
PM7_Dipole_Debye	3.3747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	680.42
PM7_COSMO_Volue_cubic_ang	851.75
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	2.072166987510564
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-2-methyl-6-octoxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2C)OC3C(C(C(OC3C)OC4C(C(C(OC4C)OCCCCCCCC)O)O)O)O)O)O)C)O)O
Canonical_SMILES	CCCCCCCCO[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H58O17/c1-6-7-8-9-10-11-12-42-29-23(39)19(35)26(14(3)44-29)48-31-25(41)21(37)28(16(5)46-31)49-32-24(40)20(36)27(15(4)45-32)47-30-22(38)18(34)17(33)13(2)43-30/h13-41H,6-12H2,1-5H3
InChI_3D	1S/C32H58O17/c1-6-7-8-9-10-11-12-42-29-23(39)19(35)26(14(3)44-29)48-31-25(41)21(37)28(16(5)46-31)49-32-24(40)20(36)27(15(4)45-32)47-30-22(38)18(34)17(33)13(2)43-30/h13-41H,6-12H2,1-5H3/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-/m0/s1
AuxInfo	1/0/N:25,21,24,22,23,26,27,28,29,30,31,32,13,16,14,15,5,1,4,2,3,9,12,10,11,8,6,7,20,17,19,18,41,37,40,38,39,42,45,43,44,49,33,36,34,35,46,48,47/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s25;s26;s27;s28;s29;s30;s31;s13s17;s14s18;s15s19;s16s20;s1;s2;s3;s4;s5;s9;s10;s11;s12;s6s17;s7s18;s8s19;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:;.575,3.5579,0;.5751,7.3194,0;.8042,11.7877,0;-.8675,.4975,0;1.5589,3.3794,0;1.5601,7.1467,0;1.7903,11.6207,0;.8675,.4975,0;.2321,4.4973,0;.2267,8.2568,0;.4504,12.723,0;-.8675,1.5027,0;2.2066,4.1481,0;2.2033,7.9192,0;2.4289,12.397,0;.8675,1.5027,0;.8797,5.266,0;.8699,9.0293,0;1.089,13.4993,0;-2.5903,1.1954,0;3.7273,5.0141,0;3.7189,8.7941,0;3.9393,13.2808,0;4.0512,21.9978,0;3.7221,21.0535,0;3.3929,20.1092,0;3.0638,19.1649,0;2.7347,18.2207,0;2.4055,17.2764,0;2.0764,16.3321,0;1.7472,15.3878,0;0,2.0104,0;1.8703,5.0953,0;1.8614,8.8645,0;2.0814,13.3402,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.1468,7.0072,0;-.9158,11.4653,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.4099,5.264,0;-.9046,9.5919,0;-.6888,14.0514,0;1.2132,2.441,0;1.2199,6.2064,0;1.2046,9.9717,0;1.4181,14.4435,0;-.321,-.3833,0;.5735,3.0579,0;.5766,6.8194,0;.8086,11.2877,0;-1.36,.5838,0;1.9912,3.1281,0;1.9939,6.898,0;2.2254,11.3745,0;1.0376,.0273,0;-.201,4.2473,0;-.2048,8.0043,0;.0203,12.4679,0;-1.0404,1.9719,0;2.5265,3.7638,0;2.5254,7.5368,0;2.7532,12.0165,0;1.3597,1.4149,0;.4467,5.516,0;.4354,9.2768,0;.6531,13.7442,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;3.9689,8.3611,0;3.4689,9.2272,0;4.1519,9.0441,0;4.1918,12.8493,0;3.6868,13.7124,0;4.3708,13.5333,0;4.5234,21.8332,0;3.5791,22.1624,0;4.2158,22.4699,0;3.2499,21.2181,0;4.1942,20.8889,0;2.9208,20.2738,0;3.8651,19.9447,0;2.5917,19.3295,0;3.5359,19.0004,0;2.2625,18.3852,0;3.2068,18.0561,0;1.9334,17.441,0;2.8777,17.1118,0;1.6042,16.4967,0;2.5485,16.1675,0;1.2751,15.5524,0;2.2194,15.2233,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.3155,6.5365,0;-1.0818,10.9937,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.9024,5.1777,0;-1.3966,9.5027,0;-1.1802,13.9593,0;
Duplicates	CHEMBL5195120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195120.sdf