CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190247 (2532432)

Formula C₂₆H₂₈O₄

MW 404.5

InChIKey ZFZNNDXKRWRNNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.4212

PSA 77.76

MR 121.476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.36107

PM7_Total_Energy_ev -4753.63544

PM7_Electronic_Energy_ev -41913.5597

PM7_Dipole_Debye 4.95969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 431.92

PM7_COSMO_Volue_cubic_ang 511.25

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.4012559488399763

OPENEYE_Name 1-[4-hydroxy-3,5-bis[(2-hydroxy-3,5-dimethyl-phenyl)methyl]phenyl]ethanone

SMILES c1c(cc(c(c1Cc2cc(cc(c2O)C)C)O)Cc3cc(cc(c3O)C)C)C(=O)C

Canonical_SMILES Cc1cc(Cc2cc(cc(c2O)Cc2cc(C)cc(c2O)C)C(=O)C)c(c(c1)C)O

InChI 1/C26H28O4/c1-14-6-16(3)24(28)20(8-14)12-22-10-19(18(5)27)11-23(26(22)30)13-21-9-15(2)7-17(4)25(21)29/h6-11,28-30H,12-13H2,1-5H3

InChI_3D 1S/C26H28O4/c1-14-6-16(3)24(28)20(8-14)12-22-10-19(18(5)27)11-23(26(22)30)13-21-9-15(2)7-17(4)25(21)29/h6-11,28-30H,12-13H2,1-5H3

AuxInfo 1/0/N:20,21,22,23,24,3,4,5,6,1,2,25,26,10,11,12,13,19,7,14,15,8,9,17,18,16,27,29,30,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(28,29)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1;d2;d3s5;d4s6;s3;s4;d5;d6;d8s9;d12s14;d13s15;s7;s10;s11;s12;s13;s19;s8s14;s9s15;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-4.997,3.8603,0;4.3464,3.4873,0;-4.1207,2.3629,0;3.47,1.9899,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.9882,2.8604,0;4.3376,2.4873,0;-4.1295,4.3681,0;3.4788,3.995,0;-3.2531,2.8707,0;2.6025,2.4976,0;0,2.0104,0;-3.2531,3.8758,0;2.6025,3.5027,0;0,-1,0;-5.8513,2.3553,0;5.2006,1.9822,0;-4.1383,5.368,0;3.4877,4.995,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-2.3901,4.3809,0;1.7394,4.0078,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4319,4.1072,0;4.7812,3.7341,0;-4.1184,1.8629,0;3.4678,1.4899,0;-5.5987,1.9237,0;-6.1038,2.7868,0;-6.2828,2.1027,0;4.9481,1.5506,0;5.4532,2.4137,0;5.6322,1.7296,0;-4.6383,5.3636,0;-3.6383,5.3725,0;-4.1427,5.868,0;2.9877,4.9994,0;3.9877,4.9905,0;3.4921,5.4949,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;-2.393,4.8809,0;1.7424,4.5078,0;

Duplicates CHEMBL5190247

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.sdf

Formula	C₂₆H₂₈O₄
MW	404.5
InChIKey	ZFZNNDXKRWRNNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.4212
PSA	77.76
MR	121.476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.36107
PM7_Total_Energy_ev	-4753.63544
PM7_Electronic_Energy_ev	-41913.5597
PM7_Dipole_Debye	4.95969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	431.92
PM7_COSMO_Volue_cubic_ang	511.25
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.4012559488399763
OPENEYE_Name	1-[4-hydroxy-3,5-bis[(2-hydroxy-3,5-dimethyl-phenyl)methyl]phenyl]ethanone
SMILES	c1c(cc(c(c1Cc2cc(cc(c2O)C)C)O)Cc3cc(cc(c3O)C)C)C(=O)C
Canonical_SMILES	Cc1cc(Cc2cc(cc(c2O)Cc2cc(C)cc(c2O)C)C(=O)C)c(c(c1)C)O
InChI	1/C26H28O4/c1-14-6-16(3)24(28)20(8-14)12-22-10-19(18(5)27)11-23(26(22)30)13-21-9-15(2)7-17(4)25(21)29/h6-11,28-30H,12-13H2,1-5H3
InChI_3D	1S/C26H28O4/c1-14-6-16(3)24(28)20(8-14)12-22-10-19(18(5)27)11-23(26(22)30)13-21-9-15(2)7-17(4)25(21)29/h6-11,28-30H,12-13H2,1-5H3
AuxInfo	1/0/N:20,21,22,23,24,3,4,5,6,1,2,25,26,10,11,12,13,19,7,14,15,8,9,17,18,16,27,29,30,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)(24,25)(28,29)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1;d2;d3s5;d4s6;s3;s4;d5;d6;d8s9;d12s14;d13s15;s7;s10;s11;s12;s13;s19;s8s14;s9s15;d19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-4.997,3.8603,0;4.3464,3.4873,0;-4.1207,2.3629,0;3.47,1.9899,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.9882,2.8604,0;4.3376,2.4873,0;-4.1295,4.3681,0;3.4788,3.995,0;-3.2531,2.8707,0;2.6025,2.4976,0;0,2.0104,0;-3.2531,3.8758,0;2.6025,3.5027,0;0,-1,0;-5.8513,2.3553,0;5.2006,1.9822,0;-4.1383,5.368,0;3.4877,4.995,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-2.3901,4.3809,0;1.7394,4.0078,0;-1.3001,.2469,0;1.3001,.2469,0;-5.4319,4.1072,0;4.7812,3.7341,0;-4.1184,1.8629,0;3.4678,1.4899,0;-5.5987,1.9237,0;-6.1038,2.7868,0;-6.2828,2.1027,0;4.9481,1.5506,0;5.4532,2.4137,0;5.6322,1.7296,0;-4.6383,5.3636,0;-3.6383,5.3725,0;-4.1427,5.868,0;2.9877,4.9994,0;3.9877,4.9905,0;3.4921,5.4949,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;-2.393,4.8809,0;1.7424,4.5078,0;
Duplicates	CHEMBL5190247
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190247.sdf