CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102702 (2829)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey LQOLFNXNDJUKFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.2539

PSA 57.15

MR 93.7488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.281

PM7_Total_Energy_ev -4104.84785

PM7_Electronic_Energy_ev -31780.33698

PM7_Dipole_Debye 3.11339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 346.66

PM7_COSMO_Volue_cubic_ang 415.5

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.2484149015770694

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

SMILES c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)CO)OC

Canonical_SMILES COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/CO

InChI 1/C19H22O5/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11,20H,12H2,1-4H3

InChI_3D 1S/C19H22O5/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11,20H,12H2,1-4H3/b15-9-

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,13,5,6,19,7,8,14,9,10,11,12,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;s14;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;3.0311,-1.5,0;

Duplicates CHEMBL102702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	LQOLFNXNDJUKFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.2539
PSA	57.15
MR	93.7488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.281
PM7_Total_Energy_ev	-4104.84785
PM7_Electronic_Energy_ev	-31780.33698
PM7_Dipole_Debye	3.11339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	346.66
PM7_COSMO_Volue_cubic_ang	415.5
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.2484149015770694
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
SMILES	c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)CO)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/CO
InChI	1/C19H22O5/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11,20H,12H2,1-4H3
InChI_3D	1S/C19H22O5/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11,20H,12H2,1-4H3/b15-9-
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,13,5,6,19,7,8,14,9,10,11,12,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;s14;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;3.0311,-1.5,0;
Duplicates	CHEMBL102702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102702.sdf