CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106453 (6800)

Formula C₂₃H₂₈O₆

MW 400.47

InChIKey DCDRRBGQBNPBMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.496

PSA 63.22

MR 112.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.3061

PM7_Total_Energy_ev -4973.0479

PM7_Electronic_Energy_ev -42533.48986

PM7_Dipole_Debye 3.03184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 406.04

PM7_COSMO_Volue_cubic_ang 504.38

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.1945

PM7_Electronigativity_ev 4.1945

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.10881340644852

OPENEYE_Name methyl 6,6-bis(3,4-dimethoxyphenyl)hex-5-enoate

SMILES c1cc(c(cc1C(=CCCCC(=O)OC)c2ccc(c(c2)OC)OC)OC)OC

Canonical_SMILES COC(=O)CCCC=C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC

InChI 1/C23H28O6/c1-25-19-12-10-16(14-21(19)27-3)18(8-6-7-9-23(24)29-5)17-11-13-20(26-2)22(15-17)28-4/h8,10-15H,6-7,9H2,1-5H3

InChI_3D 1S/C23H28O6/c1-25-19-12-10-16(14-21(19)27-3)18(8-6-7-9-23(24)29-5)17-11-13-20(26-2)22(15-17)28-4/h8,10-15H,6-7,9H2,1-5H3

AuxInfo 1/0/N:16,17,18,19,20,21,23,13,22,1,2,3,4,5,6,7,8,14,9,10,11,12,15,24,25,26,27,28,29/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(25,26)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7s8d13;;;;;;;s13;s15;s21s22;d15;s9s16;s10s17;s11s18;s12s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;3.2525,1.8691,0;-.8675,.4975,0;4.1171,2.3716,0;.8675,1.5027,0;4.1201,.3664,0;.8675,.4975,0;3.2496,.869,0;-.8675,1.5027,0;4.9876,1.869,0;0,2.0104,0;4.9936,.8639,0;1.7313,-1.0038,0;1.7328,-.0038,0;5.1925,-3.0088,0;-2.3886,3.3732,0;5.8492,3.3715,0;.866,3.5104,0;6.7256,.8639,0;6.9246,-3.0113,0;2.5966,-1.505,0;4.3272,-2.5075,0;3.4619,-2.0063,0;5.1911,-4.0088,0;-2.3856,2.3732,0;5.8522,2.3716,0;0,3.0104,0;5.8596,.3639,0;6.0593,-2.51,0;0,-.5,0;2.8195,2.1191,0;-1.3001,.2469,0;4.1164,2.8716,0;1.3012,1.7514,0;4.1187,-.1336,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.3492,3.3701,0;6.3492,3.373,0;5.8478,3.8715,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4756,1.2969,0;6.9756,.4309,0;7.1586,1.1139,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;

Duplicates CHEMBL106453

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.sdf

Formula	C₂₃H₂₈O₆
MW	400.47
InChIKey	DCDRRBGQBNPBMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.496
PSA	63.22
MR	112.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.3061
PM7_Total_Energy_ev	-4973.0479
PM7_Electronic_Energy_ev	-42533.48986
PM7_Dipole_Debye	3.03184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	406.04
PM7_COSMO_Volue_cubic_ang	504.38
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.1945
PM7_Electronigativity_ev	4.1945
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.10881340644852
OPENEYE_Name	methyl 6,6-bis(3,4-dimethoxyphenyl)hex-5-enoate
SMILES	c1cc(c(cc1C(=CCCCC(=O)OC)c2ccc(c(c2)OC)OC)OC)OC
Canonical_SMILES	COC(=O)CCCC=C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC
InChI	1/C23H28O6/c1-25-19-12-10-16(14-21(19)27-3)18(8-6-7-9-23(24)29-5)17-11-13-20(26-2)22(15-17)28-4/h8,10-15H,6-7,9H2,1-5H3
InChI_3D	1S/C23H28O6/c1-25-19-12-10-16(14-21(19)27-3)18(8-6-7-9-23(24)29-5)17-11-13-20(26-2)22(15-17)28-4/h8,10-15H,6-7,9H2,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,21,23,13,22,1,2,3,4,5,6,7,8,14,9,10,11,12,15,24,25,26,27,28,29/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(25,26)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7s8d13;;;;;;;s13;s15;s21s22;d15;s9s16;s10s17;s11s18;s12s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;3.2525,1.8691,0;-.8675,.4975,0;4.1171,2.3716,0;.8675,1.5027,0;4.1201,.3664,0;.8675,.4975,0;3.2496,.869,0;-.8675,1.5027,0;4.9876,1.869,0;0,2.0104,0;4.9936,.8639,0;1.7313,-1.0038,0;1.7328,-.0038,0;5.1925,-3.0088,0;-2.3886,3.3732,0;5.8492,3.3715,0;.866,3.5104,0;6.7256,.8639,0;6.9246,-3.0113,0;2.5966,-1.505,0;4.3272,-2.5075,0;3.4619,-2.0063,0;5.1911,-4.0088,0;-2.3856,2.3732,0;5.8522,2.3716,0;0,3.0104,0;5.8596,.3639,0;6.0593,-2.51,0;0,-.5,0;2.8195,2.1191,0;-1.3001,.2469,0;4.1164,2.8716,0;1.3012,1.7514,0;4.1187,-.1336,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.3492,3.3701,0;6.3492,3.373,0;5.8478,3.8715,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4756,1.2969,0;6.9756,.4309,0;7.1586,1.1139,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;
Duplicates	CHEMBL106453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106453.sdf