CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190017 (2532181)

Formula C₃₄H₃₀O₉

MW 582.61

InChIKey UEYKBTIJEWTPHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.38

logP 3.9111

PSA 150.57

MR 158.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.53229

PM7_Total_Energy_ev -7236.98017

PM7_Electronic_Energy_ev -75309.34158

PM7_Dipole_Debye 5.69027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 502.57

PM7_COSMO_Volue_cubic_ang 689.73

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.3585298714938836

OPENEYE_Name 6-hydroxy-2-(2-phenylethyl)-7-[[(5~{S},6~{R},7~{R},8~{S})-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one

SMILES c1ccc(cc1)CCc2cc(=O)c3cc(c(cc3o2)OC4c5c(c(=O)cc(o5)CCc6ccccc6)C(C(C4O)O)O)O

Canonical_SMILES Oc1cc2c(=O)cc(oc2cc1O[C@H]1[C@H](O)[C@H](O)[C@H](c2c1oc(CCc1ccccc1)cc2=O)O)CCc1ccccc1

InChI 1/C34H30O9/c35-24-15-21(13-11-19-7-3-1-4-8-19)41-27-18-28(25(36)17-23(24)27)43-34-32(40)31(39)30(38)29-26(37)16-22(42-33(29)34)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-32,34,36,38-40H,11-14H2

InChI_3D 1S/C34H30O9/c35-24-15-21(13-11-19-7-3-1-4-8-19)41-27-18-28(25(36)17-23(24)27)43-34-32(40)31(39)30(38)29-26(37)16-22(42-33(29)34)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-32,34,36,38-40H,11-14H2/t30-,31+,32+,34-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,31,32,33,34,19,20,11,12,14,15,24,25,13,21,17,26,16,18,22,27,29,30,23,28,35,39,36,40,41,42,37,38,43/E:(3,4)(5,6)(7,8)(9,10)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d7s8;d9s10;d12s13;s11;s12d17;;;s13s19;;d22;d19;d20;s20s22;s22;s23;s27;s28s29;s14;s15;s24s31;s25s32;d21;d26;s16s24;s23s25;s17;s27;s29;s30;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;/rC:7.8224,3.4985,0;-1.628,-6.5692,0;7.8229,2.4984,0;6.9589,4.003,0;-2.6131,-6.3969,0;-.9818,-5.806,0;6.9512,1.9979,0;6.0872,3.5024,0;-2.9554,-5.4518,0;-1.3241,-4.8609,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;-2.3127,-4.679,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;-4.3259,-1.6829,0;2.6026,-.5032,0;-4.0227,.0306,0;-3.0312,-.1449,0;3.4774,1.0034,0;-3.3343,-1.8583,0;-4.667,-.7362,0;-4.3617,.9714,0;-2.3804,.6236,0;-3.7214,1.7402,0;-2.7308,1.5663,0;5.2118,1.9994,0;-2.6532,-3.7387,0;4.3446,1.5014,0;-2.9938,-2.7985,0;2.5999,-1.5032,0;-5.6514,-.5606,0;2.6052,1.5109,0;-2.6836,-1.087,0;-.8653,-.5013,0;-5.2282,.4721,0;-5.2393,2.6111,0;-2.7356,3.3163,0;-.8675,1.5031,0;8.256,3.7475,0;-1.4578,-7.0393,0;8.2557,2.2481,0;6.9608,4.503,0;-2.9345,-6.7799,0;-.4897,-5.8943,0;6.9515,1.4979,0;5.6556,3.7547,0;-3.4479,-5.3656,0;-1.001,-4.4793,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-4.648,-2.0653,0;-4.6837,1.3539,0;-2.0593,.2403,0;-3.5512,2.2104,0;-2.2388,1.6555,0;5.4608,1.5658,0;4.9628,2.4329,0;-3.1233,-3.909,0;-2.1831,-3.5685,0;4.0956,1.935,0;4.5936,1.0678,0;-2.5236,-2.6282,0;-3.4639,-2.9688,0;-.8646,-1.0013,0;-5.661,.7225,0;-5.2406,3.1111,0;-2.3033,3.5675,0;

Duplicates CHEMBL5190017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.sdf

Formula	C₃₄H₃₀O₉
MW	582.61
InChIKey	UEYKBTIJEWTPHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.38
logP	3.9111
PSA	150.57
MR	158.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.53229
PM7_Total_Energy_ev	-7236.98017
PM7_Electronic_Energy_ev	-75309.34158
PM7_Dipole_Debye	5.69027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	502.57
PM7_COSMO_Volue_cubic_ang	689.73
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.3585298714938836
OPENEYE_Name	6-hydroxy-2-(2-phenylethyl)-7-[[(5~{S},6~{R},7~{R},8~{S})-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one
SMILES	c1ccc(cc1)CCc2cc(=O)c3cc(c(cc3o2)OC4c5c(c(=O)cc(o5)CCc6ccccc6)C(C(C4O)O)O)O
Canonical_SMILES	Oc1cc2c(=O)cc(oc2cc1O[C@H]1[C@H](O)[C@H](O)[C@H](c2c1oc(CCc1ccccc1)cc2=O)O)CCc1ccccc1
InChI	1/C34H30O9/c35-24-15-21(13-11-19-7-3-1-4-8-19)41-27-18-28(25(36)17-23(24)27)43-34-32(40)31(39)30(38)29-26(37)16-22(42-33(29)34)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-32,34,36,38-40H,11-14H2
InChI_3D	1S/C34H30O9/c35-24-15-21(13-11-19-7-3-1-4-8-19)41-27-18-28(25(36)17-23(24)27)43-34-32(40)31(39)30(38)29-26(37)16-22(42-33(29)34)14-12-20-9-5-2-6-10-20/h1-10,15-18,30-32,34,36,38-40H,11-14H2/t30-,31+,32+,34-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,31,32,33,34,19,20,11,12,14,15,24,25,13,21,17,26,16,18,22,27,29,30,23,28,35,39,36,40,41,42,37,38,43/E:(3,4)(5,6)(7,8)(9,10)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d7s8;d9s10;d12s13;s11;s12d17;;;s13s19;;d22;d19;d20;s20s22;s22;s23;s27;s28s29;s14;s15;s24s31;s25s32;d21;d26;s16s24;s23s25;s17;s27;s29;s30;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;/rC:7.8224,3.4985,0;-1.628,-6.5692,0;7.8229,2.4984,0;6.9589,4.003,0;-2.6131,-6.3969,0;-.9818,-5.806,0;6.9512,1.9979,0;6.0872,3.5024,0;-2.9554,-5.4518,0;-1.3241,-4.8609,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;-2.3127,-4.679,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;-4.3259,-1.6829,0;2.6026,-.5032,0;-4.0227,.0306,0;-3.0312,-.1449,0;3.4774,1.0034,0;-3.3343,-1.8583,0;-4.667,-.7362,0;-4.3617,.9714,0;-2.3804,.6236,0;-3.7214,1.7402,0;-2.7308,1.5663,0;5.2118,1.9994,0;-2.6532,-3.7387,0;4.3446,1.5014,0;-2.9938,-2.7985,0;2.5999,-1.5032,0;-5.6514,-.5606,0;2.6052,1.5109,0;-2.6836,-1.087,0;-.8653,-.5013,0;-5.2282,.4721,0;-5.2393,2.6111,0;-2.7356,3.3163,0;-.8675,1.5031,0;8.256,3.7475,0;-1.4578,-7.0393,0;8.2557,2.2481,0;6.9608,4.503,0;-2.9345,-6.7799,0;-.4897,-5.8943,0;6.9515,1.4979,0;5.6556,3.7547,0;-3.4479,-5.3656,0;-1.001,-4.4793,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-4.648,-2.0653,0;-4.6837,1.3539,0;-2.0593,.2403,0;-3.5512,2.2104,0;-2.2388,1.6555,0;5.4608,1.5658,0;4.9628,2.4329,0;-3.1233,-3.909,0;-2.1831,-3.5685,0;4.0956,1.935,0;4.5936,1.0678,0;-2.5236,-2.6282,0;-3.4639,-2.9688,0;-.8646,-1.0013,0;-5.661,.7225,0;-5.2406,3.1111,0;-2.3033,3.5675,0;
Duplicates	CHEMBL5190017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190017.sdf