CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198652 (2541580)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey ZIVQODKKIMGNJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7873

PSA 63.22

MR 110.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.82421

PM7_Total_Energy_ev -4918.4865

PM7_Electronic_Energy_ev -38036.92217

PM7_Dipole_Debye 4.41719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 428.49

PM7_COSMO_Volue_cubic_ang 477.77

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.7641533192516596

OPENEYE_Name (3~{E},5~{E})-3,5-bis[(3,5-dimethoxyphenyl)methylene]tetrahydropyran-4-one

SMILES c1c(cc(cc1OC)OC)C=C2C(=O)C(=Cc3cc(cc(c3)OC)OC)COC2

Canonical_SMILES COc1cc(/C=C/2COC/C(=Cc3cc(OC)cc(c3)OC)/C2=O)cc(c1)OC

InChI 1/C23H24O6/c1-25-19-7-15(8-20(11-19)26-2)5-17-13-29-14-18(23(17)24)6-16-9-21(27-3)12-22(10-16)28-4/h5-12H,13-14H2,1-4H3

InChI_3D 1S/C23H24O6/c1-25-19-7-15(8-20(11-19)26-2)5-17-13-29-14-18(23(17)24)6-16-9-21(27-3)12-22(10-16)28-4/h5-12H,13-14H2,1-4H3/b17-5+,18-6+

AuxInfo 1/0/N:20,21,22,23,16,17,1,2,3,4,5,6,18,19,7,8,14,15,9,10,11,12,13,24,26,27,28,29,25/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(25,26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;s13;s13;s7w14;s8w15;s14;s15;;;;;d13;s18s19;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-3.2525,1.8691,0;-4.1201,.3664,0;2.6025,1.495,0;3.4701,-.0076,0;-4.9876,1.869,0;4.3376,1.4949,0;-3.2496,.869,0;2.5995,.495,0;-4.1171,2.3716,0;-4.9936,.8639,0;3.467,1.9975,0;4.3435,.4898,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-4.981,3.8729,0;-5.8596,-.6361,0;2.5988,3.4963,0;6.0756,.4898,0;0,-1,0;0,2.0104,0;-4.1157,3.3716,0;-5.8596,.3639,0;3.4656,2.9975,0;5.2095,-.0102,0;-2.8195,2.1191,0;-4.1187,-.1336,0;2.1694,1.745,0;3.4686,-.5076,0;-5.4199,2.1203,0;4.7699,1.7462,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2316,3.4402,0;-4.7303,4.3055,0;-5.4136,4.1235,0;-5.3596,-.6361,0;-6.3596,-.6361,0;-5.8596,-1.1361,0;2.3495,3.0629,0;2.8482,3.9297,0;2.1655,3.7457,0;6.3256,.0568,0;5.8256,.9228,0;6.5086,.7398,0;

Duplicates CHEMBL5198652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	ZIVQODKKIMGNJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7873
PSA	63.22
MR	110.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.82421
PM7_Total_Energy_ev	-4918.4865
PM7_Electronic_Energy_ev	-38036.92217
PM7_Dipole_Debye	4.41719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	428.49
PM7_COSMO_Volue_cubic_ang	477.77
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.7641533192516596
OPENEYE_Name	(3~{E},5~{E})-3,5-bis[(3,5-dimethoxyphenyl)methylene]tetrahydropyran-4-one
SMILES	c1c(cc(cc1OC)OC)C=C2C(=O)C(=Cc3cc(cc(c3)OC)OC)COC2
Canonical_SMILES	COc1cc(/C=C/2COC/C(=Cc3cc(OC)cc(c3)OC)/C2=O)cc(c1)OC
InChI	1/C23H24O6/c1-25-19-7-15(8-20(11-19)26-2)5-17-13-29-14-18(23(17)24)6-16-9-21(27-3)12-22(10-16)28-4/h5-12H,13-14H2,1-4H3
InChI_3D	1S/C23H24O6/c1-25-19-7-15(8-20(11-19)26-2)5-17-13-29-14-18(23(17)24)6-16-9-21(27-3)12-22(10-16)28-4/h5-12H,13-14H2,1-4H3/b17-5+,18-6+
AuxInfo	1/0/N:20,21,22,23,16,17,1,2,3,4,5,6,18,19,7,8,14,15,9,10,11,12,13,24,26,27,28,29,25/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(25,26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;s13;s13;s7w14;s8w15;s14;s15;;;;;d13;s18s19;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-3.2525,1.8691,0;-4.1201,.3664,0;2.6025,1.495,0;3.4701,-.0076,0;-4.9876,1.869,0;4.3376,1.4949,0;-3.2496,.869,0;2.5995,.495,0;-4.1171,2.3716,0;-4.9936,.8639,0;3.467,1.9975,0;4.3435,.4898,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-4.981,3.8729,0;-5.8596,-.6361,0;2.5988,3.4963,0;6.0756,.4898,0;0,-1,0;0,2.0104,0;-4.1157,3.3716,0;-5.8596,.3639,0;3.4656,2.9975,0;5.2095,-.0102,0;-2.8195,2.1191,0;-4.1187,-.1336,0;2.1694,1.745,0;3.4686,-.5076,0;-5.4199,2.1203,0;4.7699,1.7462,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2316,3.4402,0;-4.7303,4.3055,0;-5.4136,4.1235,0;-5.3596,-.6361,0;-6.3596,-.6361,0;-5.8596,-1.1361,0;2.3495,3.0629,0;2.8482,3.9297,0;2.1655,3.7457,0;6.3256,.0568,0;5.8256,.9228,0;6.5086,.7398,0;
Duplicates	CHEMBL5198652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198652.sdf