CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192469 (2534855)

Formula C₂₆H₃₄O₁₄

MW 570.55

InChIKey FVEZUOUQAPMWJA-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 14

Unbranched_Chain 2

Chiral_Centers 12

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 -1.43

logP -2.2391

PSA 217.22

MR 131.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.07779

PM7_Total_Energy_ev -7785.3446

PM7_Electronic_Energy_ev -79193.09289

PM7_Dipole_Debye 2.23933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 492.93

PM7_COSMO_Volue_cubic_ang 639.95

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.0723683932346724

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{S})-4-hydroxy-3-methoxy-5-[(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-10-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)C(C(OC3)OC)O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c3[C@H](O)[C@@H](OC)OCc3c(c3c2cccc3)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H34O14/c1-9-15(28)18(31)20(33)25(37-9)39-22-10-5-3-4-6-11(10)23(14-12(22)8-36-24(35-2)17(14)30)40-26-21(34)19(32)16(29)13(7-27)38-26/h3-6,9,13,15-21,24-34H,7-8H2,1-2H3

InChI_3D 1S/C26H34O14/c1-9-15(28)18(31)20(33)25(37-9)39-22-10-5-3-4-6-11(10)23(14-12(22)8-36-24(35-2)17(14)30)40-26-21(34)19(32)16(29)13(7-27)38-26/h3-6,9,13,15-21,24-34H,7-8H2,1-2H3/t9-,13-,15-,16-,17+,18+,19+,20-,21-,24+,25+,26+/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,26,11,19,5,6,7,20,8,15,16,12,13,14,17,18,9,10,21,22,23,37,33,34,30,31,32,35,36,40,27,28,29,38,39/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;s7;s8;;;s13;s14;s13;s14;s15;s16;s12;s17;s18;s19;;s20;s11s21;s19s22;s20s23;s12;s13;s14;s15;s16;s17;s18;s26;s9s22;s10s23;s21s25;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:0,-1.0056,0;;.8679,-1.5034,0;.8679,.5078,0;1.7371,-1.0056,0;1.7358,0,0;3.4738,-1.0059,0;3.4735,.0022,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3422,-1.5069,0;4.3415,.5093,0;-.2489,-5.2368,0;-.2579,4.2341,0;.3879,-6.0079,0;.3776,5.0062,0;.095,-4.2978,0;.0876,3.2956,0;1.3787,-5.8382,0;1.3686,4.8382,0;5.2154,.0028,0;1.0858,-4.1281,0;1.0786,3.1276,0;3.0994,-6.1572,0;6.1585,2.586,0;3.0887,5.1603,0;5.2158,-1.0053,0;1.7326,-4.8974,0;1.7242,3.8981,0;3.6965,1.2735,0;-1.761,-4.3559,0;-1.7685,3.3506,0;-1.1336,-6.8725,0;-1.1454,5.8683,0;.0989,-3.2978,0;.0932,2.2957,0;4.0717,5.3443,0;2.6021,-3.2545,0;2.5965,2.2567,0;5.8156,1.6467,0;-.4327,-1.2562,0;-.4337,.2487,0;.8677,-2.0034,0;.8679,1.0078,0;4.663,-1.8904,0;4.0206,-1.8897,0;4.6627,.8925,0;-.5725,-5.6179,0;-.5822,4.6147,0;.5562,-6.4787,0;.545,5.4774,0;-.3972,-4.2095,0;-.4044,3.2065,0;1.3753,-6.3381,0;1.3643,5.3382,0;5.7078,-.0842,0;.9161,-3.6577,0;.9098,2.657,0;3.0082,-6.6488,0;3.1905,-5.6656,0;3.591,-6.2484,0;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;3.8662,1.7438,0;-2.195,-4.6042,0;-2.2029,3.5981,0;-1.137,-7.3725,0;-1.1497,6.3682,0;-.3331,-3.0461,0;-.3384,2.0432,0;4.2377,5.8159,0;

Duplicates CHEMBL5192469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.sdf

Formula	C₂₆H₃₄O₁₄
MW	570.55
InChIKey	FVEZUOUQAPMWJA-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	14
Unbranched_Chain	2
Chiral_Centers	12
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	-1.43
logP	-2.2391
PSA	217.22
MR	131.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.07779
PM7_Total_Energy_ev	-7785.3446
PM7_Electronic_Energy_ev	-79193.09289
PM7_Dipole_Debye	2.23933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	492.93
PM7_COSMO_Volue_cubic_ang	639.95
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.0723683932346724
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{S})-4-hydroxy-3-methoxy-5-[(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-10-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)C(C(OC3)OC)O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c3[C@H](O)[C@@H](OC)OCc3c(c3c2cccc3)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H34O14/c1-9-15(28)18(31)20(33)25(37-9)39-22-10-5-3-4-6-11(10)23(14-12(22)8-36-24(35-2)17(14)30)40-26-21(34)19(32)16(29)13(7-27)38-26/h3-6,9,13,15-21,24-34H,7-8H2,1-2H3
InChI_3D	1S/C26H34O14/c1-9-15(28)18(31)20(33)25(37-9)39-22-10-5-3-4-6-11(10)23(14-12(22)8-36-24(35-2)17(14)30)40-26-21(34)19(32)16(29)13(7-27)38-26/h3-6,9,13,15-21,24-34H,7-8H2,1-2H3/t9-,13-,15-,16-,17+,18+,19+,20-,21-,24+,25+,26+/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,26,11,19,5,6,7,20,8,15,16,12,13,14,17,18,9,10,21,22,23,37,33,34,30,31,32,35,36,40,27,28,29,38,39/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;s7;s8;;;s13;s14;s13;s14;s15;s16;s12;s17;s18;s19;;s20;s11s21;s19s22;s20s23;s12;s13;s14;s15;s16;s17;s18;s26;s9s22;s10s23;s21s25;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:0,-1.0056,0;;.8679,-1.5034,0;.8679,.5078,0;1.7371,-1.0056,0;1.7358,0,0;3.4738,-1.0059,0;3.4735,.0022,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3422,-1.5069,0;4.3415,.5093,0;-.2489,-5.2368,0;-.2579,4.2341,0;.3879,-6.0079,0;.3776,5.0062,0;.095,-4.2978,0;.0876,3.2956,0;1.3787,-5.8382,0;1.3686,4.8382,0;5.2154,.0028,0;1.0858,-4.1281,0;1.0786,3.1276,0;3.0994,-6.1572,0;6.1585,2.586,0;3.0887,5.1603,0;5.2158,-1.0053,0;1.7326,-4.8974,0;1.7242,3.8981,0;3.6965,1.2735,0;-1.761,-4.3559,0;-1.7685,3.3506,0;-1.1336,-6.8725,0;-1.1454,5.8683,0;.0989,-3.2978,0;.0932,2.2957,0;4.0717,5.3443,0;2.6021,-3.2545,0;2.5965,2.2567,0;5.8156,1.6467,0;-.4327,-1.2562,0;-.4337,.2487,0;.8677,-2.0034,0;.8679,1.0078,0;4.663,-1.8904,0;4.0206,-1.8897,0;4.6627,.8925,0;-.5725,-5.6179,0;-.5822,4.6147,0;.5562,-6.4787,0;.545,5.4774,0;-.3972,-4.2095,0;-.4044,3.2065,0;1.3753,-6.3381,0;1.3643,5.3382,0;5.7078,-.0842,0;.9161,-3.6577,0;.9098,2.657,0;3.0082,-6.6488,0;3.1905,-5.6656,0;3.591,-6.2484,0;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;3.8662,1.7438,0;-2.195,-4.6042,0;-2.2029,3.5981,0;-1.137,-7.3725,0;-1.1497,6.3682,0;-.3331,-3.0461,0;-.3384,2.0432,0;4.2377,5.8159,0;
Duplicates	CHEMBL5192469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192469.sdf