CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191765 (105517)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey HNHWYZDOESMBLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.334

PSA 60.69

MR 97.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.5238

PM7_Total_Energy_ev -3694.58382

PM7_Electronic_Energy_ev -29680.57538

PM7_Dipole_Debye 2.26333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 348.9

PM7_COSMO_Volue_cubic_ang 411.58

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.0863512994350284

OPENEYE_Name 4-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-6-isopropyl-3-methyl-benzene-1,2-diol

SMILES c1c(c(cc(c1C(C)C)O)C)c2cc(c(c(c2C)O)O)C(C)C

Canonical_SMILES Cc1cc(O)c(cc1c1cc(C(C)C)c(c(c1C)O)O)C(C)C

InChI 1/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3

InChI_3D 1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3

AuxInfo 1/0/N:15,16,17,18,13,14,3,1,2,19,20,8,9,6,7,4,5,10,12,11,21,23,22/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2;d3s4;s5;s3d6;d7;d9s11;s8;s9;;;;;s6s15s16;s7s17s18;s10;s11;s12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8653,-1.5013,0;.8675,1.5027,0;;0,-1,0;-.8675,1.5027,0;.8697,-2.5013,0;.8675,.4975,0;-.8698,-1.5039,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;2.3818,-.3797,0;-2.384,-.6266,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.2346,-2.1313,0;1.2397,-3.8663,0;-2.3856,2.3732,0;1.7372,-2.9988,0;0,3.0104,0;.0076,-4.7551,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-2.1334,-.194,0;-2.6347,-1.0592,0;-2.8167,-.3759,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;1.8009,-1.8826,0;2.6684,-2.38,0;2.4834,-1.6976,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;-2.8194,2.6219,0;2.1709,-3.2475,0;.433,3.2604,0;-.4243,-5.007,0;-2.1729,-2.7609,0;

Duplicates ChEBI191765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	HNHWYZDOESMBLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.334
PSA	60.69
MR	97.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.5238
PM7_Total_Energy_ev	-3694.58382
PM7_Electronic_Energy_ev	-29680.57538
PM7_Dipole_Debye	2.26333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	348.9
PM7_COSMO_Volue_cubic_ang	411.58
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.0863512994350284
OPENEYE_Name	4-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-6-isopropyl-3-methyl-benzene-1,2-diol
SMILES	c1c(c(cc(c1C(C)C)O)C)c2cc(c(c(c2C)O)O)C(C)C
Canonical_SMILES	Cc1cc(O)c(cc1c1cc(C(C)C)c(c(c1C)O)O)C(C)C
InChI	1/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3
InChI_3D	1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3
AuxInfo	1/0/N:15,16,17,18,13,14,3,1,2,19,20,8,9,6,7,4,5,10,12,11,21,23,22/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2;d3s4;s5;s3d6;d7;d9s11;s8;s9;;;;;s6s15s16;s7s17s18;s10;s11;s12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8653,-1.5013,0;.8675,1.5027,0;;0,-1,0;-.8675,1.5027,0;.8697,-2.5013,0;.8675,.4975,0;-.8698,-1.5039,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;2.3818,-.3797,0;-2.384,-.6266,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.2346,-2.1313,0;1.2397,-3.8663,0;-2.3856,2.3732,0;1.7372,-2.9988,0;0,3.0104,0;.0076,-4.7551,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3012,1.7514,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-2.1334,-.194,0;-2.6347,-1.0592,0;-2.8167,-.3759,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;1.8009,-1.8826,0;2.6684,-2.38,0;2.4834,-1.6976,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;-2.8194,2.6219,0;2.1709,-3.2475,0;.433,3.2604,0;-.4243,-5.007,0;-2.1729,-2.7609,0;
Duplicates	ChEBI191765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191765.sdf