CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190025 (104121)

Formula C₃₅H₃₀O₁₁

MW 626.62

InChIKey ZEZOBFSLMMTYFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.25

logP 5.7544

PSA 205.21

MR 167.108

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.21312

PM7_Total_Energy_ev -7952.586

PM7_Electronic_Energy_ev -84255.03633

PM7_Dipole_Debye 3.50952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 533

PM7_COSMO_Volue_cubic_ang 709.51

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.8103890933520272

OPENEYE_Name (2~{S})-2-[3-[(1~{S},5~{R},6~{S})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-chroman-4-one

SMILES c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(ccc(c4O)C5CC(=O)c6c(cc(cc6O)O)O5)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C

InChI 1/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3

InChI_3D 1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1

AuxInfo 1/0/N:35,5,4,2,1,3,6,30,25,9,8,10,7,29,27,18,17,20,13,12,14,32,31,19,23,22,21,26,33,16,34,15,11,28,24,40,39,42,41,45,44,43,36,37,46,38/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1;s2;s3;;d7s11;s4d8;s5d9;s6d15;s7d10;s10d11;s8d12;s9d13;d14s15;;s11;d25;s12;s26;s27;s15s25;s13s30;s14s29;s28s31s32;s27;d26;d28;s16s33;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s35;s39;s40;s41;s42;s43;s44;s45;s46;/rC:8.9037,.9623,0;9.9995,5.86,0;3.1756,2.712,0;9.5491,.1983,0;10.8619,6.3663,0;3.5201,3.6508,0;.868,1.5138,0;8.2267,-.9252,0;11.7446,4.8724,0;;1.736,-.0012,0;7.9149,.7816,0;10.0097,4.8549,0;3.8219,1.9422,0;5.1507,3.0578,0;1.7374,1.0057,0;9.2156,-.7445,0;11.7344,5.8775,0;4.5044,3.8276,0;0,1.0057,0;.868,-.4978,0;7.5714,-.163,0;10.8823,4.356,0;4.8128,2.1111,0;6.5245,4.31,0;2.6026,-.5032,0;7.1655,5.0775,0;7.2697,1.5456,0;3.4761,-.0036,0;8.1517,4.9118,0;6.8732,3.3672,0;8.5004,3.969,0;3.4774,1.0034,0;7.8629,3.1919,0;6.8186,6.0154,0;2.5998,-1.5032,0;6.2854,1.3687,0;2.6052,1.5109,0;9.8642,-1.5056,0;12.5946,6.3875,0;4.8448,4.7679,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5877,-.3427,0;10.8924,3.356,0;5.4558,1.3453,0;9.0725,1.4329,0;9.5644,6.1063,0;2.6831,2.6258,0;10.0409,.2881,0;10.8569,6.8662,0;3.1986,4.0338,0;.8678,2.0138,0;8.06,-1.3965,0;12.1808,4.6281,0;-.4327,-.2506,0;6.0317,4.395,0;3.9687,.0821,0;3.6456,-.474,0;8.6436,5.0017,0;8.1482,5.4118,0;6.8738,2.8672,0;8.8253,3.589,0;3.9696,.9156,0;8.2977,2.9451,0;7.2876,6.1889,0;6.3497,5.842,0;6.6452,6.4844,0;9.6967,-1.9768,0;13.0305,6.1425,0;4.5227,5.1504,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.4196,-.8136,0;11.3279,3.1104,0;5.2849,.8754,0;

Duplicates ChEBI190025

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.sdf

Formula	C₃₅H₃₀O₁₁
MW	626.62
InChIKey	ZEZOBFSLMMTYFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.25
logP	5.7544
PSA	205.21
MR	167.108
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.21312
PM7_Total_Energy_ev	-7952.586
PM7_Electronic_Energy_ev	-84255.03633
PM7_Dipole_Debye	3.50952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	533
PM7_COSMO_Volue_cubic_ang	709.51
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.8103890933520272
OPENEYE_Name	(2~{S})-2-[3-[(1~{S},5~{R},6~{S})-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-chroman-4-one
SMILES	c1cc(cc(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(ccc(c4O)C5CC(=O)c6c(cc(cc6O)O)O5)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
InChI	1/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3
InChI_3D	1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
AuxInfo	1/0/N:35,5,4,2,1,3,6,30,25,9,8,10,7,29,27,18,17,20,13,12,14,32,31,19,23,22,21,26,33,16,34,15,11,28,24,40,39,42,41,45,44,43,36,37,46,38/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1;s2;s3;;d7s11;s4d8;s5d9;s6d15;s7d10;s10d11;s8d12;s9d13;d14s15;;s11;d25;s12;s26;s27;s15s25;s13s30;s14s29;s28s31s32;s27;d26;d28;s16s33;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s35;s39;s40;s41;s42;s43;s44;s45;s46;/rC:8.9037,.9623,0;9.9995,5.86,0;3.1756,2.712,0;9.5491,.1983,0;10.8619,6.3663,0;3.5201,3.6508,0;.868,1.5138,0;8.2267,-.9252,0;11.7446,4.8724,0;;1.736,-.0012,0;7.9149,.7816,0;10.0097,4.8549,0;3.8219,1.9422,0;5.1507,3.0578,0;1.7374,1.0057,0;9.2156,-.7445,0;11.7344,5.8775,0;4.5044,3.8276,0;0,1.0057,0;.868,-.4978,0;7.5714,-.163,0;10.8823,4.356,0;4.8128,2.1111,0;6.5245,4.31,0;2.6026,-.5032,0;7.1655,5.0775,0;7.2697,1.5456,0;3.4761,-.0036,0;8.1517,4.9118,0;6.8732,3.3672,0;8.5004,3.969,0;3.4774,1.0034,0;7.8629,3.1919,0;6.8186,6.0154,0;2.5998,-1.5032,0;6.2854,1.3687,0;2.6052,1.5109,0;9.8642,-1.5056,0;12.5946,6.3875,0;4.8448,4.7679,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5877,-.3427,0;10.8924,3.356,0;5.4558,1.3453,0;9.0725,1.4329,0;9.5644,6.1063,0;2.6831,2.6258,0;10.0409,.2881,0;10.8569,6.8662,0;3.1986,4.0338,0;.8678,2.0138,0;8.06,-1.3965,0;12.1808,4.6281,0;-.4327,-.2506,0;6.0317,4.395,0;3.9687,.0821,0;3.6456,-.474,0;8.6436,5.0017,0;8.1482,5.4118,0;6.8738,2.8672,0;8.8253,3.589,0;3.9696,.9156,0;8.2977,2.9451,0;7.2876,6.1889,0;6.3497,5.842,0;6.6452,6.4844,0;9.6967,-1.9768,0;13.0305,6.1425,0;4.5227,5.1504,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.4196,-.8136,0;11.3279,3.1104,0;5.2849,.8754,0;
Duplicates	ChEBI190025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190025.sdf