CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110445 (11291)

Formula C₂₄H₂₈O₇

MW 428.48

InChIKey ZRQRQNWUUGSFQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.4716

PSA 127.45

MR 120.364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.32858

PM7_Total_Energy_ev -5392.76962

PM7_Electronic_Energy_ev -49055.8321

PM7_Dipole_Debye 4.44182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 397.47

PM7_COSMO_Volue_cubic_ang 526.8

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.7381195084007466

OPENEYE_Name [4,6-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

SMILES c1c(c(c(c(c1O)OC)CC=C(C)C)C(=O)c2c(cc(c(c2O)CC=C(C)C)O)O)O

Canonical_SMILES COc1c(O)cc(c(c1CC=C(C)C)C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O)O

InChI 1/C24H28O7/c1-12(2)6-8-14-16(25)10-18(27)21(22(14)29)23(30)20-15(9-7-13(3)4)24(31-5)19(28)11-17(20)26/h6-7,10-11,25-29H,8-9H2,1-5H3

InChI_3D 1S/C24H28O7/c1-12(2)6-8-14-16(25)10-18(27)21(22(14)29)23(30)20-15(9-7-13(3)4)24(31-5)19(28)11-17(20)26/h6-7,10-11,25-29H,8-9H2,1-5H3

AuxInfo 1/0/N:20,21,18,19,22,14,13,24,23,2,1,17,16,6,5,9,7,8,10,3,4,11,15,12,28,26,27,29,30,25,31/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;;;s3s4;d13;d14;s16;s16;s17;s17;;s5s13;s6s14;d15;s7;s8;s9;s10;s11;s12s22;s1;s2;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;s30;/rC:-.8675,.4975,0;3.2491,-3.631,0;.8675,.4975,0;2.3792,-2.1297,0;.8675,1.5027,0;1.514,-3.6335,0;;3.2505,-2.631,0;2.3853,-4.1348,0;-.8675,1.5027,0;1.5066,-2.6284,0;0,2.0104,0;3.2531,2.8707,0;-.2136,-4.6412,0;2.3818,-.3797,0;4.1177,2.3681,0;-.2091,-5.6412,0;4.9852,2.8656,0;4.1147,1.3681,0;-1.0729,-6.1451,0;.6591,-6.1374,0;.866,3.5104,0;2.3856,2.3732,0;.6502,-4.1374,0;3.2485,.119,0;0,-1,0;4.1165,-2.1309,0;2.3882,-5.1348,0;-1.735,2.0001,0;.6398,-2.1297,0;0,3.0104,0;-1.3001,.2469,0;3.6825,-3.8804,0;3.2546,3.3707,0;-.6477,-4.3932,0;4.7364,3.2993,0;5.2339,2.4318,0;5.4189,3.1143,0;4.6147,1.3666,0;3.6147,1.3696,0;4.1132,.8681,0;-1.3249,-5.7132,0;-.821,-6.577,0;-1.5048,-6.397,0;.411,-6.5715,0;.9072,-5.7033,0;1.0932,-6.3854,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1369,2.807,0;2.6343,1.9395,0;.3983,-3.7055,0;.9021,-4.5693,0;-.433,-1.25,0;4.5495,-2.3809,0;1.9559,-5.3861,0;-2.1673,1.7489,0;.2071,-2.3804,0;

Duplicates CHEMBL110445

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.sdf

Formula	C₂₄H₂₈O₇
MW	428.48
InChIKey	ZRQRQNWUUGSFQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.4716
PSA	127.45
MR	120.364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.32858
PM7_Total_Energy_ev	-5392.76962
PM7_Electronic_Energy_ev	-49055.8321
PM7_Dipole_Debye	4.44182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	397.47
PM7_COSMO_Volue_cubic_ang	526.8
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.7381195084007466
OPENEYE_Name	[4,6-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
SMILES	c1c(c(c(c(c1O)OC)CC=C(C)C)C(=O)c2c(cc(c(c2O)CC=C(C)C)O)O)O
Canonical_SMILES	COc1c(O)cc(c(c1CC=C(C)C)C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O)O
InChI	1/C24H28O7/c1-12(2)6-8-14-16(25)10-18(27)21(22(14)29)23(30)20-15(9-7-13(3)4)24(31-5)19(28)11-17(20)26/h6-7,10-11,25-29H,8-9H2,1-5H3
InChI_3D	1S/C24H28O7/c1-12(2)6-8-14-16(25)10-18(27)21(22(14)29)23(30)20-15(9-7-13(3)4)24(31-5)19(28)11-17(20)26/h6-7,10-11,25-29H,8-9H2,1-5H3
AuxInfo	1/0/N:20,21,18,19,22,14,13,24,23,2,1,17,16,6,5,9,7,8,10,3,4,11,15,12,28,26,27,29,30,25,31/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;;;s3s4;d13;d14;s16;s16;s17;s17;;s5s13;s6s14;d15;s7;s8;s9;s10;s11;s12s22;s1;s2;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s27;s28;s29;s30;/rC:-.8675,.4975,0;3.2491,-3.631,0;.8675,.4975,0;2.3792,-2.1297,0;.8675,1.5027,0;1.514,-3.6335,0;;3.2505,-2.631,0;2.3853,-4.1348,0;-.8675,1.5027,0;1.5066,-2.6284,0;0,2.0104,0;3.2531,2.8707,0;-.2136,-4.6412,0;2.3818,-.3797,0;4.1177,2.3681,0;-.2091,-5.6412,0;4.9852,2.8656,0;4.1147,1.3681,0;-1.0729,-6.1451,0;.6591,-6.1374,0;.866,3.5104,0;2.3856,2.3732,0;.6502,-4.1374,0;3.2485,.119,0;0,-1,0;4.1165,-2.1309,0;2.3882,-5.1348,0;-1.735,2.0001,0;.6398,-2.1297,0;0,3.0104,0;-1.3001,.2469,0;3.6825,-3.8804,0;3.2546,3.3707,0;-.6477,-4.3932,0;4.7364,3.2993,0;5.2339,2.4318,0;5.4189,3.1143,0;4.6147,1.3666,0;3.6147,1.3696,0;4.1132,.8681,0;-1.3249,-5.7132,0;-.821,-6.577,0;-1.5048,-6.397,0;.411,-6.5715,0;.9072,-5.7033,0;1.0932,-6.3854,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1369,2.807,0;2.6343,1.9395,0;.3983,-3.7055,0;.9021,-4.5693,0;-.433,-1.25,0;4.5495,-2.3809,0;1.9559,-5.3861,0;-2.1673,1.7489,0;.2071,-2.3804,0;
Duplicates	CHEMBL110445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110445.sdf