CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184667_s0 (99364)

Formula C₂₉H₃₈O₁₅

MW 626.61

InChIKey ADJGLONWRMEELF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.23

logP -2.5981

PSA 248.45

MR 145.626

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.70531

PM7_Total_Energy_ev -8503.16396

PM7_Electronic_Energy_ev -91884.32272

PM7_Dipole_Debye 3.82959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 527.61

PM7_COSMO_Volue_cubic_ang 699.75

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.652841743119266

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{S},4~{R})-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc(cc1)C2CC(c3c(c(c(c(c3OC4C(C(C(C(O4)CO)O)O)O)CO)OC5C(C(C(C(O5)CO)O)O)O)C)O2)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2c(C)c3O[C@@H](C[C@H](c3c(c2CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3

InChI_3D 1S/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3/t14-,15+,16+,17-,19-,20-,21+,22+,23+,24+,28+,29+/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,5,13,27,29,28,8,6,9,15,14,23,22,7,19,18,17,16,21,20,12,10,11,25,24,40,42,41,33,37,36,35,34,39,38,30,32,31,44,43/E:(3,4)(5,6)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6s13;s7s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s8;s9;s22;s23;s10s14;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s27;s28;s29;s11s24;s12s25;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-1.8208,4.5852,0;-.6962,-4.6275,0;-2.8063,4.4153,0;-.9899,-2.9175,0;-1.1765,3.8204,0;.2945,-4.4573,0;-3.151,3.4711,0;.0008,-2.7473,0;-1.5212,2.8762,0;.8676,2.5138,0;-.8653,-.5013,0;2.0153,-4.7756,0;-4.2824,2.136,0;2.6052,1.5109,0;.648,-3.5164,0;-2.5102,2.6967,0;3.7232,-1.8474,0;-2.8459,-2.9764,0;-.3053,5.4603,0;-2.2173,-5.4928,0;-2.8013,6.1653,0;-1.9743,-2.7414,0;-.5344,4.5871,0;-1.3666,.3641,0;2.9986,-4.9575,0;-4.9289,1.3731,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-1.6568,-4.238,0;-1.9909,5.0554,0;-.5278,-5.0982,0;-3.2985,4.5031,0;-.9881,-2.4175,0;-.7435,3.5704,0;.2913,-4.9573,0;-3.5832,3.7223,0;-.169,-2.2771,0;-1.0287,2.7898,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.298,-.7519,0;-.6147,-.9339,0;1.9243,-5.2673,0;2.1062,-4.284,0;-4.6638,2.4593,0;-3.9009,1.8127,0;3.5507,-2.3167,0;-3.2797,-3.2249,0;-.3053,5.9603,0;-2.2205,-5.9927,0;-3.2335,6.4166,0;-2.1441,-2.2711,0;-.042,4.5008,0;-1.8666,.3633,0;3.1657,-5.4288,0;-5.4208,1.4623,0;

Duplicates ChEBI184667_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.sdf

Formula	C₂₉H₃₈O₁₅
MW	626.61
InChIKey	ADJGLONWRMEELF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.23
logP	-2.5981
PSA	248.45
MR	145.626
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.70531
PM7_Total_Energy_ev	-8503.16396
PM7_Electronic_Energy_ev	-91884.32272
PM7_Dipole_Debye	3.82959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	527.61
PM7_COSMO_Volue_cubic_ang	699.75
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.652841743119266
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{S},4~{R})-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)C2CC(c3c(c(c(c(c3OC4C(C(C(C(O4)CO)O)O)O)CO)OC5C(C(C(C(O5)CO)O)O)O)C)O2)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2c(C)c3O[C@@H](C[C@H](c3c(c2CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3
InChI_3D	1S/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3/t14-,15+,16+,17-,19-,20-,21+,22+,23+,24+,28+,29+/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,5,13,27,29,28,8,6,9,15,14,23,22,7,19,18,17,16,21,20,12,10,11,25,24,40,42,41,33,37,36,35,34,39,38,30,32,31,44,43/E:(3,4)(5,6)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6s13;s7s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s8;s9;s22;s23;s10s14;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s27;s28;s29;s11s24;s12s25;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-1.8208,4.5852,0;-.6962,-4.6275,0;-2.8063,4.4153,0;-.9899,-2.9175,0;-1.1765,3.8204,0;.2945,-4.4573,0;-3.151,3.4711,0;.0008,-2.7473,0;-1.5212,2.8762,0;.8676,2.5138,0;-.8653,-.5013,0;2.0153,-4.7756,0;-4.2824,2.136,0;2.6052,1.5109,0;.648,-3.5164,0;-2.5102,2.6967,0;3.7232,-1.8474,0;-2.8459,-2.9764,0;-.3053,5.4603,0;-2.2173,-5.4928,0;-2.8013,6.1653,0;-1.9743,-2.7414,0;-.5344,4.5871,0;-1.3666,.3641,0;2.9986,-4.9575,0;-4.9289,1.3731,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-1.6568,-4.238,0;-1.9909,5.0554,0;-.5278,-5.0982,0;-3.2985,4.5031,0;-.9881,-2.4175,0;-.7435,3.5704,0;.2913,-4.9573,0;-3.5832,3.7223,0;-.169,-2.2771,0;-1.0287,2.7898,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.298,-.7519,0;-.6147,-.9339,0;1.9243,-5.2673,0;2.1062,-4.284,0;-4.6638,2.4593,0;-3.9009,1.8127,0;3.5507,-2.3167,0;-3.2797,-3.2249,0;-.3053,5.9603,0;-2.2205,-5.9927,0;-3.2335,6.4166,0;-2.1441,-2.2711,0;-.042,4.5008,0;-1.8666,.3633,0;3.1657,-5.4288,0;-5.4208,1.4623,0;
Duplicates	ChEBI184667_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184667_s0.sdf