CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187390_s0 (2529298)

Formula C₂₇H₃₀O₈

MW 482.53

InChIKey IHXVUPZBXVFUBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 3.8534

PSA 147.68

MR 132.846

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.45583

PM7_Total_Energy_ev -6082.96573

PM7_Electronic_Energy_ev -53254.58695

PM7_Dipole_Debye 3.93578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 494.75

PM7_COSMO_Volue_cubic_ang 583.47

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.3973237837837837

OPENEYE_Name (5~{Z})-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-[[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-4-hydroxy-phenyl]methylene]-4-hydroxy-furan-2-one

SMILES c1cc(c(cc1C=C2C(=C(C(=O)O2)c3cc(c(cc3O)O)CC=C(C)C)O)CC(C(C)(C)O)O)O

Canonical_SMILES CC(=CCc1cc(c(cc1O)O)C1=C(O)/C(=C/c2ccc(c(c2)C[C@@H](C(O)(C)C)O)O)/OC1=O)C

InChI 1/C27H30O8/c1-14(2)5-7-16-11-18(21(30)13-20(16)29)24-25(32)22(35-26(24)33)10-15-6-8-19(28)17(9-15)12-23(31)27(3,4)34/h5-6,8-11,13,23,28-32,34H,7,12H2,1-4H3

InChI_3D 1S/C27H30O8/c1-14(2)5-7-16-11-18(21(30)13-20(16)29)24-25(32)22(35-26(24)33)10-15-6-8-19(28)17(9-15)12-23(31)27(3,4)34/h5-6,8-11,13,23,28-32,34H,7,12H2,1-4H3/b22-10-/t23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,18,1,24,2,4,17,3,25,5,19,7,8,9,6,10,12,11,15,26,13,14,16,27,30,32,31,34,33,28,35,29/E:(1,2)(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;s6;d13;s14;s13;s7w15;;d18;s19;s19;;;s8s18;s9;s25;s22s23s26;d16;s15s16;s10;s11;s12;s14;s26;s27;s1;s2;s3;s4;s5;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;/rC:3.9576,.8998,0;4.7037,.2261,0;-.1806,-1.7212,0;2.7949,-.388,0;-2.1749,-1.512,0;-.5888,-.8082,0;3.007,.5893,0;-.7726,-2.5336,0;3.5409,-1.0616,0;4.4991,-.758,0;-1.583,-.6995,0;-1.7727,-2.4331,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;.0439,-4.3594,0;-.5425,-5.1694,0;-.1343,-6.0822,0;-1.5372,-5.0665,0;3.8817,-4.2055,0;2.6923,-4.9706,0;-.3643,-3.4465,0;3.3288,-2.0389,0;3.1166,-3.0161,0;2.9044,-3.9933,0;-1.2577,1.2604,0;.5008,1.5426,0;5.2413,-1.4282,0;-1.9872,.2151,0;-2.3615,-3.2414,0;1.5883,-.8097,0;2.1394,-2.8039,0;1.9272,-3.7812,0;4.0615,1.3888,0;5.179,.3814,0;.3166,-1.7734,0;2.3189,-.5411,0;-2.6719,-1.4576,0;2.3694,1.7484,0;.5413,-4.4108,0;.3221,-5.8781,0;-.5908,-6.2863,0;.0698,-6.5387,0;-1.5887,-5.5638,0;-1.4858,-4.5691,0;-2.0346,-5.015,0;3.9878,-3.7169,0;3.7756,-4.6941,0;4.3703,-4.3116,0;3.1809,-5.0766,0;2.2037,-4.8645,0;2.5862,-5.4592,0;.0921,-3.2424,0;-.8208,-3.6506,0;2.8402,-1.9328,0;3.8174,-2.1449,0;3.6052,-3.1222,0;5.7171,-1.2743,0;-2.4843,.2688,0;-2.1587,-3.6984,0;1.3844,-1.2663,0;1.9869,-2.3277,0;1.591,-4.1513,0;

Duplicates CHEMBL5187390_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.sdf

Formula	C₂₇H₃₀O₈
MW	482.53
InChIKey	IHXVUPZBXVFUBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	3.8534
PSA	147.68
MR	132.846
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.45583
PM7_Total_Energy_ev	-6082.96573
PM7_Electronic_Energy_ev	-53254.58695
PM7_Dipole_Debye	3.93578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	494.75
PM7_COSMO_Volue_cubic_ang	583.47
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.3973237837837837
OPENEYE_Name	(5~{Z})-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-[[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-4-hydroxy-phenyl]methylene]-4-hydroxy-furan-2-one
SMILES	c1cc(c(cc1C=C2C(=C(C(=O)O2)c3cc(c(cc3O)O)CC=C(C)C)O)CC(C(C)(C)O)O)O
Canonical_SMILES	CC(=CCc1cc(c(cc1O)O)C1=C(O)/C(=C/c2ccc(c(c2)C[C@@H](C(O)(C)C)O)O)/OC1=O)C
InChI	1/C27H30O8/c1-14(2)5-7-16-11-18(21(30)13-20(16)29)24-25(32)22(35-26(24)33)10-15-6-8-19(28)17(9-15)12-23(31)27(3,4)34/h5-6,8-11,13,23,28-32,34H,7,12H2,1-4H3
InChI_3D	1S/C27H30O8/c1-14(2)5-7-16-11-18(21(30)13-20(16)29)24-25(32)22(35-26(24)33)10-15-6-8-19(28)17(9-15)12-23(31)27(3,4)34/h5-6,8-11,13,23,28-32,34H,7,12H2,1-4H3/b22-10-/t23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,18,1,24,2,4,17,3,25,5,19,7,8,9,6,10,12,11,15,26,13,14,16,27,30,32,31,34,33,28,35,29/E:(1,2)(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;s6;d13;s14;s13;s7w15;;d18;s19;s19;;;s8s18;s9;s25;s22s23s26;d16;s15s16;s10;s11;s12;s14;s26;s27;s1;s2;s3;s4;s5;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;/rC:3.9576,.8998,0;4.7037,.2261,0;-.1806,-1.7212,0;2.7949,-.388,0;-2.1749,-1.512,0;-.5888,-.8082,0;3.007,.5893,0;-.7726,-2.5336,0;3.5409,-1.0616,0;4.4991,-.758,0;-1.583,-.6995,0;-1.7727,-2.4331,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;.0439,-4.3594,0;-.5425,-5.1694,0;-.1343,-6.0822,0;-1.5372,-5.0665,0;3.8817,-4.2055,0;2.6923,-4.9706,0;-.3643,-3.4465,0;3.3288,-2.0389,0;3.1166,-3.0161,0;2.9044,-3.9933,0;-1.2577,1.2604,0;.5008,1.5426,0;5.2413,-1.4282,0;-1.9872,.2151,0;-2.3615,-3.2414,0;1.5883,-.8097,0;2.1394,-2.8039,0;1.9272,-3.7812,0;4.0615,1.3888,0;5.179,.3814,0;.3166,-1.7734,0;2.3189,-.5411,0;-2.6719,-1.4576,0;2.3694,1.7484,0;.5413,-4.4108,0;.3221,-5.8781,0;-.5908,-6.2863,0;.0698,-6.5387,0;-1.5887,-5.5638,0;-1.4858,-4.5691,0;-2.0346,-5.015,0;3.9878,-3.7169,0;3.7756,-4.6941,0;4.3703,-4.3116,0;3.1809,-5.0766,0;2.2037,-4.8645,0;2.5862,-5.4592,0;.0921,-3.2424,0;-.8208,-3.6506,0;2.8402,-1.9328,0;3.8174,-2.1449,0;3.6052,-3.1222,0;5.7171,-1.2743,0;-2.4843,.2688,0;-2.1587,-3.6984,0;1.3844,-1.2663,0;1.9869,-2.3277,0;1.591,-4.1513,0;
Duplicates	CHEMBL5187390_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187390_s0.sdf