CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186067_s0 (100628)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey GWBOCBSRSSJWFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 2.2932

PSA 118.22

MR 98.5551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.37133

PM7_Total_Energy_ev -4552.98675

PM7_Electronic_Energy_ev -34773.20337

PM7_Dipole_Debye 2.30436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 380.45

PM7_COSMO_Volue_cubic_ang 435.15

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.8473478760045925

OPENEYE_Name 3-[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-2,4-dihydroxy-phenyl]-1-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1C(=O)CCc2ccc(c(c2O)CC(C(C)(C)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)CCc1ccc(c(c1O)C[C@@H](C(O)(C)C)O)O

InChI 1/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-6-13(19(15)25)5-9-16(22)12-3-7-14(21)8-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3

InChI_3D 1S/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-6-13(19(15)25)5-9-16(22)12-3-7-14(21)8-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:14,15,1,2,16,3,4,5,18,6,17,7,8,10,9,13,11,19,12,20,22,21,23,25,24,26/E:(1,2)(3,4)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;;;s8;s9;s13s16;s17;s14s15s19;d13;s10;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,-4.0053,0;;2.5981,-2.5,0;4.3331,-2.5051,0;0,2.0104,0;4.3301,-3.5103,0;3.4671,-1.9949,0;0,-1,0;7.4348,-1.8894,0;7.8089,-.5256,0;1.7321,-2,0;5.202,-2.0102,0;.866,-1.5,0;6.071,-1.5154,0;6.94,-1.0205,0;-.866,-1.5,0;0,3.0104,0;5.1939,-4.0141,0;3.47,-.9949,0;5.5761,-.6464,0;6.4451,-.1515,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,-4.5053,0;7.0004,-2.1369,0;7.8693,-1.642,0;7.6823,-2.3239,0;8.0564,-.9601,0;7.5615,-.0911,0;8.2434,-.2782,0;1.4821,-2.433,0;1.9821,-1.567,0;4.9546,-1.5758,0;5.4495,-2.4447,0;1.116,-1.067,0;.616,-1.933,0;6.3184,-1.9498,0;-.433,3.2604,0;5.628,-3.766,0;3.0377,-.7436,0;5.0761,-.6434,0;6.6976,.28,0;

Duplicates ChEBI186067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	GWBOCBSRSSJWFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	2.2932
PSA	118.22
MR	98.5551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.37133
PM7_Total_Energy_ev	-4552.98675
PM7_Electronic_Energy_ev	-34773.20337
PM7_Dipole_Debye	2.30436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	380.45
PM7_COSMO_Volue_cubic_ang	435.15
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.8473478760045925
OPENEYE_Name	3-[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-2,4-dihydroxy-phenyl]-1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCc2ccc(c(c2O)CC(C(C)(C)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)CCc1ccc(c(c1O)C[C@@H](C(O)(C)C)O)O
InChI	1/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-6-13(19(15)25)5-9-16(22)12-3-7-14(21)8-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3
InChI_3D	1S/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-6-13(19(15)25)5-9-16(22)12-3-7-14(21)8-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:14,15,1,2,16,3,4,5,18,6,17,7,8,10,9,13,11,19,12,20,22,21,23,25,24,26/E:(1,2)(3,4)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;s7;;;s8;s9;s13s16;s17;s14s15s19;d13;s10;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,-4.0053,0;;2.5981,-2.5,0;4.3331,-2.5051,0;0,2.0104,0;4.3301,-3.5103,0;3.4671,-1.9949,0;0,-1,0;7.4348,-1.8894,0;7.8089,-.5256,0;1.7321,-2,0;5.202,-2.0102,0;.866,-1.5,0;6.071,-1.5154,0;6.94,-1.0205,0;-.866,-1.5,0;0,3.0104,0;5.1939,-4.0141,0;3.47,-.9949,0;5.5761,-.6464,0;6.4451,-.1515,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,-4.5053,0;7.0004,-2.1369,0;7.8693,-1.642,0;7.6823,-2.3239,0;8.0564,-.9601,0;7.5615,-.0911,0;8.2434,-.2782,0;1.4821,-2.433,0;1.9821,-1.567,0;4.9546,-1.5758,0;5.4495,-2.4447,0;1.116,-1.067,0;.616,-1.933,0;6.3184,-1.9498,0;-.433,3.2604,0;5.628,-3.766,0;3.0377,-.7436,0;5.0761,-.6434,0;6.6976,.28,0;
Duplicates	ChEBI186067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186067_s0.sdf