CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196901 (2539751)

Formula C₂₇H₃₀O₇

MW 466.53

InChIKey WEVDINUTSONMTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.8826

PSA 127.45

MR 131.685

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.36621

PM7_Total_Energy_ev -5787.96839

PM7_Electronic_Energy_ev -50281.85851

PM7_Dipole_Debye 4.29749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 489.81

PM7_COSMO_Volue_cubic_ang 573.61

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.2280159546238556

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

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

Canonical_SMILES CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1cc(CCC(O)(C)C)c(cc1O)O)C

InChI 1/C27H30O7/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(31)24(26(32)34-23)19-13-18(9-10-27(3,4)33)21(29)14-22(19)30/h5-6,8,11-14,28-31,33H,7,9-10H2,1-4H3

InChI_3D 1S/C27H30O7/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(31)24(26(32)34-23)19-13-18(9-10-27(3,4)33)21(29)14-22(19)30/h5-6,8,11-14,28-31,33H,7,9-10H2,1-4H3/b23-12-

AuxInfo 1/0/N:20,21,22,23,18,1,24,2,25,26,4,17,3,5,19,7,9,8,6,10,12,11,15,13,14,16,27,30,32,31,33,28,34,29/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;s6;d13;s14;s13;s7w15;;d18;s19;s19;;;s9s18;s8;s25;s22s23s26;d16;s15s16;s10;s11;s12;s14;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;s26;s30;s31;s32;s33;s34;/rC:3.3515,-.8906,0;4.0976,-1.5642,0;-.1806,-1.7212,0;4.5143,.3971,0;-2.1749,-1.512,0;-.5888,-.8082,0;3.5636,.0867,0;-.7726,-2.5336,0;5.2603,-.2765,0;5.0558,-1.2606,0;-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;7.1615,.3445,0;7.3679,1.3229,0;6.6237,1.9909,0;8.3185,1.6334,0;-.4607,-5.6805,0;.8604,-6.1851,0;6.2109,.034,0;-.3643,-3.4465,0;.0439,-4.3594,0;.4521,-5.2723,0;-1.2577,1.2604,0;.5008,1.5426,0;5.798,-1.9308,0;-1.9872,.2151,0;-2.3615,-3.2414,0;1.5883,-.8097,0;1.365,-4.864,0;2.8756,-1.0437,0;3.9915,-2.0529,0;.3166,-1.7734,0;4.6182,.8862,0;-2.6719,-1.4576,0;2.3694,1.7484,0;7.5336,.0105,0;6.2897,1.6188,0;6.9577,2.363,0;6.2516,2.3249,0;8.1632,2.1087,0;8.4737,1.1581,0;8.7938,1.7887,0;-.2566,-6.1369,0;-.6648,-5.224,0;-.9172,-5.8846,0;.4039,-6.3892,0;1.3168,-5.981,0;1.0645,-6.6416,0;6.3662,-.4413,0;6.0557,.5093,0;.0921,-3.2424,0;-.8208,-3.6506,0;.5004,-4.1553,0;-.4125,-4.5635,0;5.6933,-2.4197,0;-2.4843,.2688,0;-2.1587,-3.6984,0;1.3844,-1.2663,0;1.4165,-4.3667,0;

Duplicates CHEMBL5196901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.sdf

Formula	C₂₇H₃₀O₇
MW	466.53
InChIKey	WEVDINUTSONMTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.8826
PSA	127.45
MR	131.685
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.36621
PM7_Total_Energy_ev	-5787.96839
PM7_Electronic_Energy_ev	-50281.85851
PM7_Dipole_Debye	4.29749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	489.81
PM7_COSMO_Volue_cubic_ang	573.61
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.2280159546238556
OPENEYE_Name	(5~{Z})-3-[2,4-dihydroxy-5-(3-hydroxy-3-methyl-butyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylene]furan-2-one
SMILES	c1cc(c(cc1C=C2C(=C(C(=O)O2)c3cc(c(cc3O)O)CCC(C)(C)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1cc(CCC(O)(C)C)c(cc1O)O)C
InChI	1/C27H30O7/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(31)24(26(32)34-23)19-13-18(9-10-27(3,4)33)21(29)14-22(19)30/h5-6,8,11-14,28-31,33H,7,9-10H2,1-4H3
InChI_3D	1S/C27H30O7/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(31)24(26(32)34-23)19-13-18(9-10-27(3,4)33)21(29)14-22(19)30/h5-6,8,11-14,28-31,33H,7,9-10H2,1-4H3/b23-12-
AuxInfo	1/0/N:20,21,22,23,18,1,24,2,25,26,4,17,3,5,19,7,9,8,6,10,12,11,15,13,14,16,27,30,32,31,33,28,34,29/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3;s4;s2d9;d5s6;s5d8;s6;d13;s14;s13;s7w15;;d18;s19;s19;;;s9s18;s8;s25;s22s23s26;d16;s15s16;s10;s11;s12;s14;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;s26;s30;s31;s32;s33;s34;/rC:3.3515,-.8906,0;4.0976,-1.5642,0;-.1806,-1.7212,0;4.5143,.3971,0;-2.1749,-1.512,0;-.5888,-.8082,0;3.5636,.0867,0;-.7726,-2.5336,0;5.2603,-.2765,0;5.0558,-1.2606,0;-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;7.1615,.3445,0;7.3679,1.3229,0;6.6237,1.9909,0;8.3185,1.6334,0;-.4607,-5.6805,0;.8604,-6.1851,0;6.2109,.034,0;-.3643,-3.4465,0;.0439,-4.3594,0;.4521,-5.2723,0;-1.2577,1.2604,0;.5008,1.5426,0;5.798,-1.9308,0;-1.9872,.2151,0;-2.3615,-3.2414,0;1.5883,-.8097,0;1.365,-4.864,0;2.8756,-1.0437,0;3.9915,-2.0529,0;.3166,-1.7734,0;4.6182,.8862,0;-2.6719,-1.4576,0;2.3694,1.7484,0;7.5336,.0105,0;6.2897,1.6188,0;6.9577,2.363,0;6.2516,2.3249,0;8.1632,2.1087,0;8.4737,1.1581,0;8.7938,1.7887,0;-.2566,-6.1369,0;-.6648,-5.224,0;-.9172,-5.8846,0;.4039,-6.3892,0;1.3168,-5.981,0;1.0645,-6.6416,0;6.3662,-.4413,0;6.0557,.5093,0;.0921,-3.2424,0;-.8208,-3.6506,0;.5004,-4.1553,0;-.4125,-4.5635,0;5.6933,-2.4197,0;-2.4843,.2688,0;-2.1587,-3.6984,0;1.3844,-1.2663,0;1.4165,-4.3667,0;
Duplicates	CHEMBL5196901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196901.sdf