CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197663 (2540553)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey BGCWWFNZXGSRRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

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 3.25

logP 3.3141

PSA 64.99

MR 87.7475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.63814

PM7_Total_Energy_ev -3928.18423

PM7_Electronic_Energy_ev -26819.64936

PM7_Dipole_Debye 5.70842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 346.17

PM7_COSMO_Volue_cubic_ang 375.28

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.9327410213243548

OPENEYE_Name (~{E})-3-(2,3-dimethoxyphenyl)-1-(3-hydroxy-4-methoxy-phenyl)prop-2-en-1-one

SMILES c1cc(c(c(c1)OC)OC)C=CC(=O)c2ccc(c(c2)O)OC

Canonical_SMILES COc1c(cccc1OC)/C=C/C(=O)c1ccc(c(c1)O)OC

InChI 1/C18H18O5/c1-21-16-10-8-13(11-15(16)20)14(19)9-7-12-5-4-6-17(22-2)18(12)23-3/h4-11,20H,1-3H3

InChI_3D 1S/C18H18O5/c1-21-16-10-8-13(11-15(16)20)14(19)9-7-12-5-4-6-17(22-2)18(12)23-3/h4-11,20H,1-3H3/b9-7+

AuxInfo 1/0/N:17,16,18,1,2,4,13,3,14,5,6,8,7,15,11,10,9,12,19,20,22,21,23/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;s5;s6d10;d8s9;s8;w13;s7s14;;;;d15;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.8675,.4975,0;-4.3301,.4924,0;.8675,.4975,0;-5.1925,-.0139,0;-5.2043,1.9912,0;-4.3316,1.4925,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0652,.4849,0;-6.0756,1.49,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;-6.9202,-1.0214,0;-.866,3.5104,0;-3.47,2.995,0;-6.9438,1.9862,0;1.735,2.0001,0;-6.9275,-.0215,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.896,.2444,0;1.3001,.2469,0;-5.1895,-.5139,0;-5.205,2.4912,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-7.4202,-1.0251,0;-6.4202,-1.0178,0;-6.9165,-1.5214,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-7.3757,1.7343,0;

Duplicates CHEMBL5197663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	BGCWWFNZXGSRRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
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	3.25
logP	3.3141
PSA	64.99
MR	87.7475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.63814
PM7_Total_Energy_ev	-3928.18423
PM7_Electronic_Energy_ev	-26819.64936
PM7_Dipole_Debye	5.70842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	346.17
PM7_COSMO_Volue_cubic_ang	375.28
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.9327410213243548
OPENEYE_Name	(~{E})-3-(2,3-dimethoxyphenyl)-1-(3-hydroxy-4-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(c(c1)OC)OC)C=CC(=O)c2ccc(c(c2)O)OC
Canonical_SMILES	COc1c(cccc1OC)/C=C/C(=O)c1ccc(c(c1)O)OC
InChI	1/C18H18O5/c1-21-16-10-8-13(11-15(16)20)14(19)9-7-12-5-4-6-17(22-2)18(12)23-3/h4-11,20H,1-3H3
InChI_3D	1S/C18H18O5/c1-21-16-10-8-13(11-15(16)20)14(19)9-7-12-5-4-6-17(22-2)18(12)23-3/h4-11,20H,1-3H3/b9-7+
AuxInfo	1/0/N:17,16,18,1,2,4,13,3,14,5,6,8,7,15,11,10,9,12,19,20,22,21,23/rA:41nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;s5;s6d10;d8s9;s8;w13;s7s14;;;;d15;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;-.8675,.4975,0;-4.3301,.4924,0;.8675,.4975,0;-5.1925,-.0139,0;-5.2043,1.9912,0;-4.3316,1.4925,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0652,.4849,0;-6.0756,1.49,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;-6.9202,-1.0214,0;-.866,3.5104,0;-3.47,2.995,0;-6.9438,1.9862,0;1.735,2.0001,0;-6.9275,-.0215,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.896,.2444,0;1.3001,.2469,0;-5.1895,-.5139,0;-5.205,2.4912,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-7.4202,-1.0251,0;-6.4202,-1.0178,0;-6.9165,-1.5214,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-7.3757,1.7343,0;
Duplicates	CHEMBL5197663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197663.sdf