CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185669 (2527464)

Formula C₂₇H₂₈O₇

MW 464.51

InChIKey NTKTVODEIJFSFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.5479

PSA 116.45

MR 129.233

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.05995

PM7_Total_Energy_ev -5760.28597

PM7_Electronic_Energy_ev -49140.15018

PM7_Dipole_Debye 3.93212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 478.55

PM7_COSMO_Volue_cubic_ang 557.75

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.15133064949007

OPENEYE_Name (5~{Z})-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]methylene]furan-2-one

SMILES c1cc2c(cc1C=C3C(=C(C(=O)O3)c4cc(c(cc4O)O)CC=C(C)C)O)CC(O2)C(C)(C)O

Canonical_SMILES CC(=CCc1cc(c(cc1O)O)C1=C(O)/C(=C/c2ccc3c(c2)C[C@@H](O3)C(O)(C)C)/OC1=O)C

InChI 1/C27H28O7/c1-14(2)5-7-16-11-18(20(29)13-19(16)28)24-25(30)22(34-26(24)31)10-15-6-8-21-17(9-15)12-23(33-21)27(3,4)32/h5-6,8-11,13,23,28-30,32H,7,12H2,1-4H3

InChI_3D 1S/C27H28O7/c1-14(2)5-7-16-11-18(20(29)13-19(16)28)24-25(30)22(34-26(24)31)10-15-6-8-21-17(9-15)12-23(33-21)27(3,4)32/h5-6,8-11,13,23,28-30,32H,7,12H2,1-4H3/b22-10-/t23-/m1/s1

AuxInfo 1/0/N:22,23,24,25,18,1,26,2,4,17,3,20,5,19,7,9,8,6,12,11,10,15,21,13,14,16,27,32,31,33,28,34,29,30/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s4;s3;s2d8;d5s6;s5d9;s6;d13;s14;s13;s7w15;;d18;s8;s20;s19;s19;;;s9s18;s21s24s25;d16;s10s21;s15s16;s11;s12;s14;s27;s1;s2;s3;s4;s5;s17;s18;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;s33;s34;/rC:0,1.0058,0;.868,1.5138,0;.2638,-6.1202,0;.868,-.4978,0;2.258,-5.9105,0;.6718,-5.2072,0;;1.736,-.0012,0;.8559,-6.9325,0;1.736,1.0058,0;1.6659,-5.0982,0;1.856,-6.8318,0;-.359,-3.793,0;-.0522,-2.8396,0;-.8628,-2.2512,0;-1.3589,-3.7932,0;-.8653,-.5013,0;.0398,-8.7584,0;.6265,-9.5683,0;2.6938,-.3125,0;3.2858,.5023,0;1.6211,-9.4652,0;.2184,-10.4813,0;3.917,2.4165,0;5.3293,2.3426,0;.4479,-7.8455,0;4.5862,1.6734,0;-1.9441,-4.6041,0;2.6938,1.3169,0;-1.674,-2.8437,0;2.0699,-4.1835,0;2.445,-7.6399,0;1.6112,-2.2961,0;5.2554,.9303,0;-.4337,1.2545,0;.868,2.0138,0;-.2335,-6.1725,0;.8677,-.9978,0;2.755,-5.856,0;-1.2987,-.2519,0;-.4575,-8.81,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.5696,-8.9678,0;1.6727,-9.9625,0;2.1185,-9.4136,0;.6749,-10.6853,0;-.238,-10.2772,0;.0144,-10.9377,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-.0086,-7.6415,0;.9043,-8.0495,0;2.567,-4.1297,0;2.2423,-8.097,0;1.9834,-2.6301,0;5.7445,1.0343,0;

Duplicates CHEMBL5185669

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.sdf

Formula	C₂₇H₂₈O₇
MW	464.51
InChIKey	NTKTVODEIJFSFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.5479
PSA	116.45
MR	129.233
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.05995
PM7_Total_Energy_ev	-5760.28597
PM7_Electronic_Energy_ev	-49140.15018
PM7_Dipole_Debye	3.93212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	478.55
PM7_COSMO_Volue_cubic_ang	557.75
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.15133064949007
OPENEYE_Name	(5~{Z})-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]methylene]furan-2-one
SMILES	c1cc2c(cc1C=C3C(=C(C(=O)O3)c4cc(c(cc4O)O)CC=C(C)C)O)CC(O2)C(C)(C)O
Canonical_SMILES	CC(=CCc1cc(c(cc1O)O)C1=C(O)/C(=C/c2ccc3c(c2)C[C@@H](O3)C(O)(C)C)/OC1=O)C
InChI	1/C27H28O7/c1-14(2)5-7-16-11-18(20(29)13-19(16)28)24-25(30)22(34-26(24)31)10-15-6-8-21-17(9-15)12-23(33-21)27(3,4)32/h5-6,8-11,13,23,28-30,32H,7,12H2,1-4H3
InChI_3D	1S/C27H28O7/c1-14(2)5-7-16-11-18(20(29)13-19(16)28)24-25(30)22(34-26(24)31)10-15-6-8-21-17(9-15)12-23(33-21)27(3,4)32/h5-6,8-11,13,23,28-30,32H,7,12H2,1-4H3/b22-10-/t23-/m1/s1
AuxInfo	1/0/N:22,23,24,25,18,1,26,2,4,17,3,20,5,19,7,9,8,6,12,11,10,15,21,13,14,16,27,32,31,33,28,34,29,30/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s4;s3;s2d8;d5s6;s5d9;s6;d13;s14;s13;s7w15;;d18;s8;s20;s19;s19;;;s9s18;s21s24s25;d16;s10s21;s15s16;s11;s12;s14;s27;s1;s2;s3;s4;s5;s17;s18;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;s33;s34;/rC:0,1.0058,0;.868,1.5138,0;.2638,-6.1202,0;.868,-.4978,0;2.258,-5.9105,0;.6718,-5.2072,0;;1.736,-.0012,0;.8559,-6.9325,0;1.736,1.0058,0;1.6659,-5.0982,0;1.856,-6.8318,0;-.359,-3.793,0;-.0522,-2.8396,0;-.8628,-2.2512,0;-1.3589,-3.7932,0;-.8653,-.5013,0;.0398,-8.7584,0;.6265,-9.5683,0;2.6938,-.3125,0;3.2858,.5023,0;1.6211,-9.4652,0;.2184,-10.4813,0;3.917,2.4165,0;5.3293,2.3426,0;.4479,-7.8455,0;4.5862,1.6734,0;-1.9441,-4.6041,0;2.6938,1.3169,0;-1.674,-2.8437,0;2.0699,-4.1835,0;2.445,-7.6399,0;1.6112,-2.2961,0;5.2554,.9303,0;-.4337,1.2545,0;.868,2.0138,0;-.2335,-6.1725,0;.8677,-.9978,0;2.755,-5.856,0;-1.2987,-.2519,0;-.4575,-8.81,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.5696,-8.9678,0;1.6727,-9.9625,0;2.1185,-9.4136,0;.6749,-10.6853,0;-.238,-10.2772,0;.0144,-10.9377,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-.0086,-7.6415,0;.9043,-8.0495,0;2.567,-4.1297,0;2.2423,-8.097,0;1.9834,-2.6301,0;5.7445,1.0343,0;
Duplicates	CHEMBL5185669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185669.sdf