CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187176 (101617)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey XXHGGLKQZUXJDI-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.2335

PSA 64.99

MR 87.4295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.85519

PM7_Total_Energy_ev -3955.94605

PM7_Electronic_Energy_ev -28749.59358

PM7_Dipole_Debye 4.30395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 345.24

PM7_COSMO_Volue_cubic_ang 381.07

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.554960519995196

OPENEYE_Name 3-(6-hydroxy-2,3,4-trimethoxy-phenyl)-1-phenyl-propan-1-one

SMILES c1ccc(cc1)C(=O)CCc2c(cc(c(c2OC)OC)OC)O

Canonical_SMILES COc1c(CCC(=O)c2ccccc2)c(O)cc(c1OC)OC

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

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

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,17,18,6,7,8,13,9,10,11,12,19,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;s7;;;;s8;s13s17;d13;s9;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1129,6.3892,0;0,2.0104,0;-3.2476,4.8854,0;-3.249,5.8854,0;-4.9842,5.8879,0;-4.1189,4.3841,0;-4.9916,4.8828,0;0,3.0104,0;-5.8436,7.3917,0;-3.2506,2.8854,0;-6.7236,4.8853,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;-2.3823,6.3842,0;-5.848,6.3917,0;-4.1174,3.3841,0;-5.8583,4.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1115,6.8892,0;-5.3436,7.3895,0;-6.3436,7.3939,0;-5.8414,7.8917,0;-3.0012,3.3188,0;-2.8172,2.636,0;-3.4999,2.452,0;-6.473,5.3179,0;-6.9742,4.4526,0;-7.1563,5.1359,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9496,6.1335,0;

Duplicates ChEBI187176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	XXHGGLKQZUXJDI-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.2335
PSA	64.99
MR	87.4295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.85519
PM7_Total_Energy_ev	-3955.94605
PM7_Electronic_Energy_ev	-28749.59358
PM7_Dipole_Debye	4.30395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	345.24
PM7_COSMO_Volue_cubic_ang	381.07
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.554960519995196
OPENEYE_Name	3-(6-hydroxy-2,3,4-trimethoxy-phenyl)-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)CCc2c(cc(c(c2OC)OC)OC)O
Canonical_SMILES	COc1c(CCC(=O)c2ccccc2)c(O)cc(c1OC)OC
InChI	1/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
InChI_3D	1S/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,17,18,6,7,8,13,9,10,11,12,19,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;s7;;;;s8;s13s17;d13;s9;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1129,6.3892,0;0,2.0104,0;-3.2476,4.8854,0;-3.249,5.8854,0;-4.9842,5.8879,0;-4.1189,4.3841,0;-4.9916,4.8828,0;0,3.0104,0;-5.8436,7.3917,0;-3.2506,2.8854,0;-6.7236,4.8853,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;-2.3823,6.3842,0;-5.848,6.3917,0;-4.1174,3.3841,0;-5.8583,4.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1115,6.8892,0;-5.3436,7.3895,0;-6.3436,7.3939,0;-5.8414,7.8917,0;-3.0012,3.3188,0;-2.8172,2.636,0;-3.4999,2.452,0;-6.473,5.3179,0;-6.9742,4.4526,0;-7.1563,5.1359,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9496,6.1335,0;
Duplicates	ChEBI187176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187176.sdf