CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189793 (2531915)

Formula C₂₇H₂₈O₆

MW 448.51

InChIKey WYDYFAZFMGEORI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.5771

PSA 96.22

MR 128.071

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.92041

PM7_Total_Energy_ev -5465.44494

PM7_Electronic_Energy_ev -47387.03077

PM7_Dipole_Debye 5.46273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 464.69

PM7_COSMO_Volue_cubic_ang 546.02

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.1453489817508595

OPENEYE_Name (5~{Z})-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-chroman-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylene]furan-2-one

SMILES c1cc(c(cc1C=C2C(=C(C(=O)O2)c3cc4c(cc3O)OC(CC4)(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1cc2CCC(Oc2cc1O)(C)C)C

InChI 1/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3

InChI_3D 1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3/b23-12-

AuxInfo 1/0/N:23,24,25,26,18,1,27,2,20,21,4,17,3,5,19,7,9,8,6,11,12,10,15,13,14,16,22,31,32,33,28,30,29/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s5d8;s2d9;d5s6;s6;d13;s14;s13;s7w15;;d18;s8;s20;s21;s19;s19;s22;s22;s9s18;d16;s10s22;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;/rC:-6.2439,-.0231,0;-6.654,.8947,0;.868,-.4978,0;-4.6598,.6848,0;.868,1.5138,0;;-5.2489,-.1234,0;1.736,-.0012,0;-5.0699,1.6025,0;1.7374,1.0057,0;-6.0691,1.7121,0;0,1.0057,0;-1.5143,-.8772,0;-2.4303,-.4724,0;-3.1002,-1.2169,0;-1.6187,-1.8717,0;-4.8409,-1.0363,0;-3.8918,3.2187,0;-4.297,4.1329,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.708,4.941,0;-5.2914,4.239,0;4.0803,2.6463,0;5.2002,.6961,0;-4.4808,2.4106,0;-.8734,-2.5384,0;2.6052,1.5109,0;-2.5959,-2.0857,0;-6.477,2.6251,0;-.8675,1.5031,0;-2.7968,1.2388,0;-6.5366,-.4284,0;-7.1514,.9448,0;.8677,-.9978,0;-4.1626,.6325,0;.8678,2.0138,0;-5.1342,-1.4413,0;-3.3946,3.1656,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-3.3039,4.6464,0;-4.112,5.2355,0;-3.4134,5.345,0;-5.2383,4.7362,0;-5.3445,3.7418,0;-5.7886,4.292,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-4.0768,2.1161,0;-4.8849,2.7051,0;-6.9744,2.6767,0;-.869,2.0031,0;-2.4258,1.574,0;

Duplicates CHEMBL5189793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.sdf

Formula	C₂₇H₂₈O₆
MW	448.51
InChIKey	WYDYFAZFMGEORI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.5771
PSA	96.22
MR	128.071
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.92041
PM7_Total_Energy_ev	-5465.44494
PM7_Electronic_Energy_ev	-47387.03077
PM7_Dipole_Debye	5.46273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	464.69
PM7_COSMO_Volue_cubic_ang	546.02
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.1453489817508595
OPENEYE_Name	(5~{Z})-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-chroman-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylene]furan-2-one
SMILES	c1cc(c(cc1C=C2C(=C(C(=O)O2)c3cc4c(cc3O)OC(CC4)(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1cc2CCC(Oc2cc1O)(C)C)C
InChI	1/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3
InChI_3D	1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3/b23-12-
AuxInfo	1/0/N:23,24,25,26,18,1,27,2,20,21,4,17,3,5,19,7,9,8,6,11,12,10,15,13,14,16,22,31,32,33,28,30,29/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s5d8;s2d9;d5s6;s6;d13;s14;s13;s7w15;;d18;s8;s20;s21;s19;s19;s22;s22;s9s18;d16;s10s22;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;/rC:-6.2439,-.0231,0;-6.654,.8947,0;.868,-.4978,0;-4.6598,.6848,0;.868,1.5138,0;;-5.2489,-.1234,0;1.736,-.0012,0;-5.0699,1.6025,0;1.7374,1.0057,0;-6.0691,1.7121,0;0,1.0057,0;-1.5143,-.8772,0;-2.4303,-.4724,0;-3.1002,-1.2169,0;-1.6187,-1.8717,0;-4.8409,-1.0363,0;-3.8918,3.2187,0;-4.297,4.1329,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.708,4.941,0;-5.2914,4.239,0;4.0803,2.6463,0;5.2002,.6961,0;-4.4808,2.4106,0;-.8734,-2.5384,0;2.6052,1.5109,0;-2.5959,-2.0857,0;-6.477,2.6251,0;-.8675,1.5031,0;-2.7968,1.2388,0;-6.5366,-.4284,0;-7.1514,.9448,0;.8677,-.9978,0;-4.1626,.6325,0;.8678,2.0138,0;-5.1342,-1.4413,0;-3.3946,3.1656,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-3.3039,4.6464,0;-4.112,5.2355,0;-3.4134,5.345,0;-5.2383,4.7362,0;-5.3445,3.7418,0;-5.7886,4.292,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-4.0768,2.1161,0;-4.8849,2.7051,0;-6.9744,2.6767,0;-.869,2.0031,0;-2.4258,1.574,0;
Duplicates	CHEMBL5189793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189793.sdf