CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188922 (2530931)

Formula C₂₆H₃₄O₁₄

MW 570.55

InChIKey BDGNSCREZRABFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.76

logP -2.7576

PSA 217.22

MR 131.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.6302

PM7_Total_Energy_ev -7785.17895

PM7_Electronic_Energy_ev -77535.99954

PM7_Dipole_Debye 1.85343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 494.37

PM7_COSMO_Volue_cubic_ang 635.28

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.776841149622966

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(3~{R})-3-methoxy-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]oxy]tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)COC(C3)OC)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES CO[C@@H]1OCc2c(C1)c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cccc1

InChI 1/C26H34O14/c1-35-16-6-12-13(9-36-16)24(40-26-22(34)20(32)18(30)15(8-28)38-26)11-5-3-2-4-10(11)23(12)39-25-21(33)19(31)17(29)14(7-27)37-25/h2-5,14-22,25-34H,6-9H2,1H3

InChI_3D 1S/C26H34O14/c1-35-16-6-12-13(9-36-16)24(40-26-22(34)20(32)18(30)15(8-28)38-26)11-5-3-2-4-10(11)23(12)39-25-21(33)19(31)17(29)14(7-27)37-25/h2-5,14-22,25-34H,6-9H2,1H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1

AuxInfo 1/0/N:24,1,2,3,4,11,25,26,12,5,6,7,8,19,20,21,15,16,13,14,17,18,9,10,22,23,36,37,32,33,30,31,34,35,40,27,28,29,38,39/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;s7;s8;;;s13;s14;s13;s14;s15;s16;s11;s17;s18;;s19;s20;s12s21;s19s22;s20s23;s13;s14;s15;s16;s17;s18;s25;s26;s9s22;s10s23;s21s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;4.3415,.5093,0;4.3422,-1.5069,0;-.2579,4.2341,0;-.2489,-5.2368,0;.3776,5.0062,0;.3879,-6.0079,0;.0876,3.2956,0;.095,-4.2978,0;1.3686,4.8382,0;1.3787,-5.8382,0;5.2154,.0028,0;1.0786,3.1276,0;1.0858,-4.1281,0;6.1585,2.586,0;3.0887,5.1603,0;3.0994,-6.1572,0;5.2158,-1.0053,0;1.7242,3.8981,0;1.7326,-4.8974,0;-1.7685,3.3506,0;-1.761,-4.3559,0;-1.1454,5.8683,0;-1.1336,-6.8725,0;.0932,2.2957,0;.0989,-3.2978,0;4.0717,5.3443,0;4.0826,-6.3395,0;2.5965,2.2567,0;2.6021,-3.2545,0;5.8156,1.6467,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.5822,4.6147,0;-.5725,-5.6179,0;.545,5.4774,0;.5562,-6.4787,0;-.4044,3.2065,0;-.3972,-4.2095,0;1.3643,5.3382,0;1.3753,-6.3381,0;5.7078,-.0842,0;.9098,2.657,0;.9161,-3.6577,0;6.6282,2.4146,0;5.6888,2.7575,0;6.33,3.0557,0;2.9967,5.6517,0;3.1808,4.6688,0;3.0082,-6.6488,0;3.1905,-5.6656,0;-2.2029,3.5981,0;-2.195,-4.6042,0;-1.1497,6.3682,0;-1.137,-7.3725,0;-.3384,2.0432,0;-.3331,-3.0461,0;4.2377,5.8159,0;4.2495,-6.8109,0;

Duplicates CHEMBL5188922;CHEMBL5198732

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.sdf

Formula	C₂₆H₃₄O₁₄
MW	570.55
InChIKey	BDGNSCREZRABFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.76
logP	-2.7576
PSA	217.22
MR	131.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.6302
PM7_Total_Energy_ev	-7785.17895
PM7_Electronic_Energy_ev	-77535.99954
PM7_Dipole_Debye	1.85343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	494.37
PM7_COSMO_Volue_cubic_ang	635.28
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.776841149622966
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(3~{R})-3-methoxy-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]oxy]tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)COC(C3)OC)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	CO[C@@H]1OCc2c(C1)c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cccc1
InChI	1/C26H34O14/c1-35-16-6-12-13(9-36-16)24(40-26-22(34)20(32)18(30)15(8-28)38-26)11-5-3-2-4-10(11)23(12)39-25-21(33)19(31)17(29)14(7-27)37-25/h2-5,14-22,25-34H,6-9H2,1H3
InChI_3D	1S/C26H34O14/c1-35-16-6-12-13(9-36-16)24(40-26-22(34)20(32)18(30)15(8-28)38-26)11-5-3-2-4-10(11)23(12)39-25-21(33)19(31)17(29)14(7-27)37-25/h2-5,14-22,25-34H,6-9H2,1H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1
AuxInfo	1/0/N:24,1,2,3,4,11,25,26,12,5,6,7,8,19,20,21,15,16,13,14,17,18,9,10,22,23,36,37,32,33,30,31,34,35,40,27,28,29,38,39/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;s7;s8;;;s13;s14;s13;s14;s15;s16;s11;s17;s18;;s19;s20;s12s21;s19s22;s20s23;s13;s14;s15;s16;s17;s18;s25;s26;s9s22;s10s23;s21s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;4.3415,.5093,0;4.3422,-1.5069,0;-.2579,4.2341,0;-.2489,-5.2368,0;.3776,5.0062,0;.3879,-6.0079,0;.0876,3.2956,0;.095,-4.2978,0;1.3686,4.8382,0;1.3787,-5.8382,0;5.2154,.0028,0;1.0786,3.1276,0;1.0858,-4.1281,0;6.1585,2.586,0;3.0887,5.1603,0;3.0994,-6.1572,0;5.2158,-1.0053,0;1.7242,3.8981,0;1.7326,-4.8974,0;-1.7685,3.3506,0;-1.761,-4.3559,0;-1.1454,5.8683,0;-1.1336,-6.8725,0;.0932,2.2957,0;.0989,-3.2978,0;4.0717,5.3443,0;4.0826,-6.3395,0;2.5965,2.2567,0;2.6021,-3.2545,0;5.8156,1.6467,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.5822,4.6147,0;-.5725,-5.6179,0;.545,5.4774,0;.5562,-6.4787,0;-.4044,3.2065,0;-.3972,-4.2095,0;1.3643,5.3382,0;1.3753,-6.3381,0;5.7078,-.0842,0;.9098,2.657,0;.9161,-3.6577,0;6.6282,2.4146,0;5.6888,2.7575,0;6.33,3.0557,0;2.9967,5.6517,0;3.1808,4.6688,0;3.0082,-6.6488,0;3.1905,-5.6656,0;-2.2029,3.5981,0;-2.195,-4.6042,0;-1.1497,6.3682,0;-1.137,-7.3725,0;-.3384,2.0432,0;-.3331,-3.0461,0;4.2377,5.8159,0;4.2495,-6.8109,0;
Duplicates	CHEMBL5188922;CHEMBL5198732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188922.sdf