CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185635_s0 (100241)

Formula C₃₅H₃₄O₈

MW 582.65

InChIKey JHPJOKVLYIDVMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.88

logP 6.8608

PSA 125.68

MR 161.838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.47031

PM7_Total_Energy_ev -7119.70554

PM7_Electronic_Energy_ev -73798.96828

PM7_Dipole_Debye 2.13519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 533.21

PM7_COSMO_Volue_cubic_ang 692.97

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.790587276330011

OPENEYE_Name (2~{R})-7-hydroxy-2-(4-hydroxyphenyl)-8-[(2~{R},4~{R},6~{S})-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]tetrahydropyran-4-yl]-5-methoxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3OC)O)C4CC(OC(C4)CCc5ccc(cc5)O)c6ccc(cc6)O)O2)O

Canonical_SMILES COc1cc(O)c(c2c1C(=O)C[C@@H](O2)c1ccc(cc1)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@H](C1)c1ccc(cc1)O

InChI 1/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3

InChI_3D 1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30-,31-/m1/s1

AuxInfo 1/0/N:33,5,6,34,3,4,1,2,11,12,9,10,7,8,35,28,27,26,13,18,16,15,29,22,21,20,32,24,25,31,30,23,17,14,19,41,40,39,42,36,43,38,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;s3d4;;s5d6;d14s17;s7d8;s9d10;s11d12;d13s14;s13d17;s14;s25;;;s17s27s28;s15s26;s16s27;s28;;s18;s32s34;d25;s19s30;s31s32;s20;s21;s22;s24;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;/rC:3.179,2.7081,0;4.8077,2.1103,0;.8778,6.6752,0;-.7552,6.0893,0;-4.0169,6.7226,0;-4.8794,5.2171,0;3.5253,3.6518,0;5.1541,3.054,0;.5383,7.6214,0;-1.0947,7.0354,0;-4.8891,7.2223,0;-5.7516,5.7169,0;;1.736,-.0012,0;3.8219,1.9422,0;.2293,5.914,0;.868,1.5138,0;-4.0165,5.7225,0;1.7374,1.0057,0;4.5146,3.8295,0;-.4497,7.8062,0;-5.7609,6.722,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;1.2127,4.2023,0;-.1171,3.0879,0;.8674,3.2638,0;3.4774,1.0034,0;.5671,4.9727,0;-.7627,3.8583,0;.0012,-1.9973,0;-3.1488,5.2254,0;-2.2811,4.7283,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4239,4.8047,0;4.8591,4.7683,0;-.7874,8.7475,0;-6.6286,7.2191,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;1.3697,6.5855,0;-1.0778,5.7072,0;-3.5844,6.9734,0;-4.877,4.7172,0;3.2038,4.0347,0;5.6469,3.138,0;.8626,8.002,0;-1.587,7.123,0;-4.8893,7.7223,0;-6.1831,5.4641,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.6451,3.9512,0;1.5347,4.5848,0;-.55,2.8377,0;.0546,2.6183,0;1.3597,3.1762,0;3.9696,.9156,0;1.0007,5.2216,0;-1.0836,3.4749,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-3.3974,4.7916,0;-2.9003,5.6593,0;-2.0326,5.1621,0;-2.5297,4.2945,0;5.3518,4.8538,0;-.4643,9.129,0;-6.6302,7.7191,0;-1.2998,1.2518,0;

Duplicates ChEBI185635_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.sdf

Formula	C₃₅H₃₄O₈
MW	582.65
InChIKey	JHPJOKVLYIDVMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.88
logP	6.8608
PSA	125.68
MR	161.838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.47031
PM7_Total_Energy_ev	-7119.70554
PM7_Electronic_Energy_ev	-73798.96828
PM7_Dipole_Debye	2.13519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	533.21
PM7_COSMO_Volue_cubic_ang	692.97
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.790587276330011
OPENEYE_Name	(2~{R})-7-hydroxy-2-(4-hydroxyphenyl)-8-[(2~{R},4~{R},6~{S})-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]tetrahydropyran-4-yl]-5-methoxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3OC)O)C4CC(OC(C4)CCc5ccc(cc5)O)c6ccc(cc6)O)O2)O
Canonical_SMILES	COc1cc(O)c(c2c1C(=O)C[C@@H](O2)c1ccc(cc1)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@H](C1)c1ccc(cc1)O
InChI	1/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3
InChI_3D	1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30-,31-/m1/s1
AuxInfo	1/0/N:33,5,6,34,3,4,1,2,11,12,9,10,7,8,35,28,27,26,13,18,16,15,29,22,21,20,32,24,25,31,30,23,17,14,19,41,40,39,42,36,43,38,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;s3d4;;s5d6;d14s17;s7d8;s9d10;s11d12;d13s14;s13d17;s14;s25;;;s17s27s28;s15s26;s16s27;s28;;s18;s32s34;d25;s19s30;s31s32;s20;s21;s22;s24;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;/rC:3.179,2.7081,0;4.8077,2.1103,0;.8778,6.6752,0;-.7552,6.0893,0;-4.0169,6.7226,0;-4.8794,5.2171,0;3.5253,3.6518,0;5.1541,3.054,0;.5383,7.6214,0;-1.0947,7.0354,0;-4.8891,7.2223,0;-5.7516,5.7169,0;;1.736,-.0012,0;3.8219,1.9422,0;.2293,5.914,0;.868,1.5138,0;-4.0165,5.7225,0;1.7374,1.0057,0;4.5146,3.8295,0;-.4497,7.8062,0;-5.7609,6.722,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;1.2127,4.2023,0;-.1171,3.0879,0;.8674,3.2638,0;3.4774,1.0034,0;.5671,4.9727,0;-.7627,3.8583,0;.0012,-1.9973,0;-3.1488,5.2254,0;-2.2811,4.7283,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.4239,4.8047,0;4.8591,4.7683,0;-.7874,8.7475,0;-6.6286,7.2191,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;1.3697,6.5855,0;-1.0778,5.7072,0;-3.5844,6.9734,0;-4.877,4.7172,0;3.2038,4.0347,0;5.6469,3.138,0;.8626,8.002,0;-1.587,7.123,0;-4.8893,7.7223,0;-6.1831,5.4641,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.6451,3.9512,0;1.5347,4.5848,0;-.55,2.8377,0;.0546,2.6183,0;1.3597,3.1762,0;3.9696,.9156,0;1.0007,5.2216,0;-1.0836,3.4749,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-3.3974,4.7916,0;-2.9003,5.6593,0;-2.0326,5.1621,0;-2.5297,4.2945,0;5.3518,4.8538,0;-.4643,9.129,0;-6.6302,7.7191,0;-1.2998,1.2518,0;
Duplicates	ChEBI185635_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185635_s0.sdf