CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187853 (102251)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey GFHICTQGQGHRRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.2443

PSA 86.99

MR 88.4235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.06842

PM7_Total_Energy_ev -3957.58979

PM7_Electronic_Energy_ev -28401.12378

PM7_Dipole_Debye 5.24318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 339.01

PM7_COSMO_Volue_cubic_ang 376.04

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.800952410788877

OPENEYE_Name 1-(2,6-dihydroxy-4-methoxy-3,5-dimethyl-phenyl)-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(c(c(c(c2O)C)OC)C)O)O

Canonical_SMILES COc1c(C)c(O)c(c(c1C)O)C(=O)CCc1ccc(cc1)O

InChI 1/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3

InChI_3D 1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,17,3,4,18,7,8,6,9,13,5,10,11,12,20,19,21,22,23/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;s3d4;d5s7;s5d8;d7s8;s5;s7;s8;;s6;s13s17;d13;s9;s10;s11;s12s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5,-1.866,0;;-4.0026,-2.7337,0;-2.5001,-3.6012,0;0,2.0104,0;-3.5,-1.8631,0;-1.9975,-2.7306,0;-3.5052,-3.6071,0;-2,-1,0;-5.7526,-2.7285,0;-1.9975,-4.4657,0;-5.0052,-4.4731,0;0,-1,0;-1,-1,0;-2.5,-.134,0;0,3.0104,0;-3.9988,-.9964,0;-.9975,-2.7292,0;-4.0052,-4.4731,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7511,-2.2285,0;-5.7541,-3.2285,0;-6.2526,-2.727,0;-2.4298,-4.717,0;-1.5652,-4.2144,0;-1.7462,-4.898,0;-5.0052,-3.9731,0;-5.0052,-4.9731,0;-5.5052,-4.4731,0;.5,-1,0;0,-1.5,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;-3.7481,-.5637,0;-.7468,-3.1618,0;

Duplicates ChEBI187853

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	GFHICTQGQGHRRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.2443
PSA	86.99
MR	88.4235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.06842
PM7_Total_Energy_ev	-3957.58979
PM7_Electronic_Energy_ev	-28401.12378
PM7_Dipole_Debye	5.24318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	339.01
PM7_COSMO_Volue_cubic_ang	376.04
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.800952410788877
OPENEYE_Name	1-(2,6-dihydroxy-4-methoxy-3,5-dimethyl-phenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(c(c(c(c2O)C)OC)C)O)O
Canonical_SMILES	COc1c(C)c(O)c(c(c1C)O)C(=O)CCc1ccc(cc1)O
InChI	1/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3
InChI_3D	1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,17,3,4,18,7,8,6,9,13,5,10,11,12,20,19,21,22,23/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;s3d4;d5s7;s5d8;d7s8;s5;s7;s8;;s6;s13s17;d13;s9;s10;s11;s12s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5,-1.866,0;;-4.0026,-2.7337,0;-2.5001,-3.6012,0;0,2.0104,0;-3.5,-1.8631,0;-1.9975,-2.7306,0;-3.5052,-3.6071,0;-2,-1,0;-5.7526,-2.7285,0;-1.9975,-4.4657,0;-5.0052,-4.4731,0;0,-1,0;-1,-1,0;-2.5,-.134,0;0,3.0104,0;-3.9988,-.9964,0;-.9975,-2.7292,0;-4.0052,-4.4731,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7511,-2.2285,0;-5.7541,-3.2285,0;-6.2526,-2.727,0;-2.4298,-4.717,0;-1.5652,-4.2144,0;-1.7462,-4.898,0;-5.0052,-3.9731,0;-5.0052,-4.9731,0;-5.5052,-4.4731,0;.5,-1,0;0,-1.5,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;-3.7481,-.5637,0;-.7468,-3.1618,0;
Duplicates	ChEBI187853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187853.sdf