CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194050 (2536617)

Formula C₃₅H₃₂O₁₀

MW 612.63

InChIKey BWCJSOQUSIZEQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 3.9197

PSA 159.8

MR 164.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.15965

PM7_Total_Energy_ev -7681.52618

PM7_Electronic_Energy_ev -87835.9511

PM7_Dipole_Debye 7.26057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 468.96

PM7_COSMO_Volue_cubic_ang 726.73

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.294759115077858

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

SMILES c1ccc(cc1)CCc2cc(=O)c3cc(cc(c3o2)OC4c5c(c(=O)cc(o5)CCc6ccc(cc6)OC)C(C(C4O)O)O)O

Canonical_SMILES COc1ccc(cc1)CCc1cc(=O)c2c(o1)[C@@H](Oc1cc(O)cc3c1oc(CCc1ccccc1)cc3=O)[C@@H]([C@@H]([C@H]2O)O)O

InChI 1/C35H32O10/c1-42-22-11-7-20(8-12-22)10-14-24-18-27(38)29-30(39)31(40)32(41)35(34(29)44-24)45-28-16-21(36)15-25-26(37)17-23(43-33(25)28)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,30-32,35-36,39-41H,9-10,13-14H2,1H3

InChI_3D 1S/C35H32O10/c1-42-22-11-7-20(8-12-22)10-14-24-18-27(38)29-30(39)31(40)32(41)35(34(29)44-24)45-28-16-21(36)15-25-26(37)17-23(43-33(25)28)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,30-32,35-36,39-41H,9-10,13-14H2,1H3/t30-,31+,32+,35-/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,32,33,8,9,34,35,10,11,19,20,13,14,17,16,24,25,12,21,26,18,22,27,29,30,15,23,28,40,36,37,41,42,43,45,38,39,44/E:(3,4)(5,6)(7,8)(11,12)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;s6d7;s12;s8d9;s10d11;s11d15;;;s12s19;;d22;d19;d20;s20s22;s22;s23;s27;s28s29;;s13;s14;s24s32;s25s33;d21;d26;s15s24;s23s25;s17;s27;s29;s30;s18s28;s16s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;-5.5475,.4963,0;-4.2232,-.6246,0;-6.1969,-.271,0;-4.8725,-1.3919,0;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;6.079,2.4973,0;-4.564,.3156,0;1.7374,1.0057,0;-5.8627,-1.219,0;;.868,1.5138,0;3.4761,-.0036,0;-2.9673,3.5529,0;2.6026,-.5032,0;-1.3302,4.1428,0;-.989,3.1955,0;3.4774,1.0034,0;-2.6259,2.6056,0;-2.3159,4.3199,0;-.683,4.9051,0;.0014,3.0135,0;.3026,4.7323,0;.6448,3.7866,0;-7.4928,-1.8045,0;5.2118,1.9994,0;-3.9179,1.0789,0;4.3446,1.5014,0;-3.2719,1.8423,0;2.5998,-1.5032,0;-2.6536,5.2612,0;2.6052,1.5109,0;-1.6331,2.4251,0;-.8653,-.5013,0;-1.5473,5.4081,0;.3025,6.4823,0;2.1602,4.6618,0;.8676,2.5138,0;-6.5087,-1.9823,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;-5.7159,.9671,0;-3.731,-.7128,0;-6.6887,-.1807,0;-4.7021,-1.8619,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;-3.4593,3.642,0;-.5114,5.3747,0;-.1712,2.5442,0;.7951,4.8187,0;.967,3.4043,0;-7.4039,-1.3125,0;-7.5817,-2.2966,0;-7.9848,-1.7156,0;5.4608,1.5658,0;4.9628,2.4329,0;-4.2996,1.4019,0;-3.5363,.7559,0;4.0956,1.935,0;4.5936,1.0678,0;-2.8903,1.5193,0;-3.6536,2.1653,0;-.8646,-1.0013,0;-1.5455,5.9081,0;.7355,6.7323,0;2.5933,4.4118,0;

Duplicates CHEMBL5194050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.sdf

Formula	C₃₅H₃₂O₁₀
MW	612.63
InChIKey	BWCJSOQUSIZEQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	3.9197
PSA	159.8
MR	164.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.15965
PM7_Total_Energy_ev	-7681.52618
PM7_Electronic_Energy_ev	-87835.9511
PM7_Dipole_Debye	7.26057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	468.96
PM7_COSMO_Volue_cubic_ang	726.73
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.294759115077858
OPENEYE_Name	6-hydroxy-2-(2-phenylethyl)-8-[[(5~{S},6~{R},7~{R},8~{S})-5,6,7-trihydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one
SMILES	c1ccc(cc1)CCc2cc(=O)c3cc(cc(c3o2)OC4c5c(c(=O)cc(o5)CCc6ccc(cc6)OC)C(C(C4O)O)O)O
Canonical_SMILES	COc1ccc(cc1)CCc1cc(=O)c2c(o1)[C@@H](Oc1cc(O)cc3c1oc(CCc1ccccc1)cc3=O)[C@@H]([C@@H]([C@H]2O)O)O
InChI	1/C35H32O10/c1-42-22-11-7-20(8-12-22)10-14-24-18-27(38)29-30(39)31(40)32(41)35(34(29)44-24)45-28-16-21(36)15-25-26(37)17-23(43-33(25)28)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,30-32,35-36,39-41H,9-10,13-14H2,1H3
InChI_3D	1S/C35H32O10/c1-42-22-11-7-20(8-12-22)10-14-24-18-27(38)29-30(39)31(40)32(41)35(34(29)44-24)45-28-16-21(36)15-25-26(37)17-23(43-33(25)28)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,30-32,35-36,39-41H,9-10,13-14H2,1H3/t30-,31+,32+,35-/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,32,33,8,9,34,35,10,11,19,20,13,14,17,16,24,25,12,21,26,18,22,27,29,30,15,23,28,40,36,37,41,42,43,45,38,39,44/E:(3,4)(5,6)(7,8)(11,12)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;s6d7;s12;s8d9;s10d11;s11d15;;;s12s19;;d22;d19;d20;s20s22;s22;s23;s27;s28s29;;s13;s14;s24s32;s25s33;d21;d26;s15s24;s23s25;s17;s27;s29;s30;s18s28;s16s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;-5.5475,.4963,0;-4.2232,-.6246,0;-6.1969,-.271,0;-4.8725,-1.3919,0;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;6.079,2.4973,0;-4.564,.3156,0;1.7374,1.0057,0;-5.8627,-1.219,0;;.868,1.5138,0;3.4761,-.0036,0;-2.9673,3.5529,0;2.6026,-.5032,0;-1.3302,4.1428,0;-.989,3.1955,0;3.4774,1.0034,0;-2.6259,2.6056,0;-2.3159,4.3199,0;-.683,4.9051,0;.0014,3.0135,0;.3026,4.7323,0;.6448,3.7866,0;-7.4928,-1.8045,0;5.2118,1.9994,0;-3.9179,1.0789,0;4.3446,1.5014,0;-3.2719,1.8423,0;2.5998,-1.5032,0;-2.6536,5.2612,0;2.6052,1.5109,0;-1.6331,2.4251,0;-.8653,-.5013,0;-1.5473,5.4081,0;.3025,6.4823,0;2.1602,4.6618,0;.8676,2.5138,0;-6.5087,-1.9823,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;-5.7159,.9671,0;-3.731,-.7128,0;-6.6887,-.1807,0;-4.7021,-1.8619,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;-3.4593,3.642,0;-.5114,5.3747,0;-.1712,2.5442,0;.7951,4.8187,0;.967,3.4043,0;-7.4039,-1.3125,0;-7.5817,-2.2966,0;-7.9848,-1.7156,0;5.4608,1.5658,0;4.9628,2.4329,0;-4.2996,1.4019,0;-3.5363,.7559,0;4.0956,1.935,0;4.5936,1.0678,0;-2.8903,1.5193,0;-3.6536,2.1653,0;-.8646,-1.0013,0;-1.5455,5.9081,0;.7355,6.7323,0;2.5933,4.4118,0;
Duplicates	CHEMBL5194050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194050.sdf