CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107459 (7960)

Formula C₂₃H₂₈O₆

MW 400.47

InChIKey SXTJKCHWIZYPSB-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 4.16

logP 4.496

PSA 63.22

MR 112.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.91147

PM7_Total_Energy_ev -4973.29451

PM7_Electronic_Energy_ev -43565.60856

PM7_Dipole_Debye 6.00993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 397.58

PM7_COSMO_Volue_cubic_ang 509.57

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.1655

PM7_Electronigativity_ev 4.1655

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 1.9855121009268795

OPENEYE_Name methyl 6,6-bis(2,4-dimethoxyphenyl)hex-5-enoate

SMILES c1cc(cc(c1C(=CCCCC(=O)OC)c2ccc(cc2OC)OC)OC)OC

Canonical_SMILES COC(=O)CCCC=C(c1ccc(cc1OC)OC)c1ccc(cc1OC)OC

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

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

AuxInfo 1/0/N:16,17,18,19,20,21,23,13,22,3,4,1,2,5,6,9,10,14,7,8,11,12,15,24,25,26,27,28,29/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;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;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:-.8675,.4975,0;-3.2643,4.6207,0;;-3.2673,5.6207,0;.8675,1.5027,0;-1.5322,5.6309,0;-.8675,1.5027,0;-2.3908,4.1232,0;.8675,.4975,0;-2.4056,6.1283,0;0,2.0104,0;-1.5203,4.6258,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-6.7202,3.8604,0;1.7313,-1.0038,0;-3.2827,7.6219,0;.866,4.2604,0;-.6454,3.1309,0;-7.5906,5.3579,0;-4.1177,2.3681,0;-5.8527,3.363,0;-4.9852,2.8656,0;-7.5847,3.3579,0;1.7328,-.0038,0;-2.413,7.1283,0;0,3.7604,0;-.6513,4.1309,0;-6.7231,4.8604,0;-1.3001,.2469,0;-3.6962,4.3687,0;0,-.5,0;-3.7017,5.8681,0;1.3012,1.7514,0;-1.1014,5.8847,0;-3.2487,1.3707,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.5295,7.1871,0;-3.7175,7.8687,0;-3.0359,8.0567,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-1.1454,3.128,0;-.1454,3.1339,0;-.6425,2.6309,0;-7.3419,5.7916,0;-7.8393,4.9241,0;-8.0244,5.6066,0;-3.8689,2.8019,0;-4.3664,1.9344,0;-6.1014,2.9293,0;-5.6039,3.7967,0;-4.7364,3.2993,0;-5.2339,2.4318,0;

Duplicates CHEMBL107459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.sdf

Formula	C₂₃H₂₈O₆
MW	400.47
InChIKey	SXTJKCHWIZYPSB-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	4.16
logP	4.496
PSA	63.22
MR	112.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.91147
PM7_Total_Energy_ev	-4973.29451
PM7_Electronic_Energy_ev	-43565.60856
PM7_Dipole_Debye	6.00993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	397.58
PM7_COSMO_Volue_cubic_ang	509.57
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.1655
PM7_Electronigativity_ev	4.1655
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	1.9855121009268795
OPENEYE_Name	methyl 6,6-bis(2,4-dimethoxyphenyl)hex-5-enoate
SMILES	c1cc(cc(c1C(=CCCCC(=O)OC)c2ccc(cc2OC)OC)OC)OC
Canonical_SMILES	COC(=O)CCCC=C(c1ccc(cc1OC)OC)c1ccc(cc1OC)OC
InChI	1/C23H28O6/c1-25-16-10-12-19(21(14-16)27-3)18(8-6-7-9-23(24)29-5)20-13-11-17(26-2)15-22(20)28-4/h8,10-15H,6-7,9H2,1-5H3
InChI_3D	1S/C23H28O6/c1-25-16-10-12-19(21(14-16)27-3)18(8-6-7-9-23(24)29-5)20-13-11-17(26-2)15-22(20)28-4/h8,10-15H,6-7,9H2,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,21,23,13,22,3,4,1,2,5,6,9,10,14,7,8,11,12,15,24,25,26,27,28,29/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;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;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:-.8675,.4975,0;-3.2643,4.6207,0;;-3.2673,5.6207,0;.8675,1.5027,0;-1.5322,5.6309,0;-.8675,1.5027,0;-2.3908,4.1232,0;.8675,.4975,0;-2.4056,6.1283,0;0,2.0104,0;-1.5203,4.6258,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-6.7202,3.8604,0;1.7313,-1.0038,0;-3.2827,7.6219,0;.866,4.2604,0;-.6454,3.1309,0;-7.5906,5.3579,0;-4.1177,2.3681,0;-5.8527,3.363,0;-4.9852,2.8656,0;-7.5847,3.3579,0;1.7328,-.0038,0;-2.413,7.1283,0;0,3.7604,0;-.6513,4.1309,0;-6.7231,4.8604,0;-1.3001,.2469,0;-3.6962,4.3687,0;0,-.5,0;-3.7017,5.8681,0;1.3012,1.7514,0;-1.1014,5.8847,0;-3.2487,1.3707,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.5295,7.1871,0;-3.7175,7.8687,0;-3.0359,8.0567,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-1.1454,3.128,0;-.1454,3.1339,0;-.6425,2.6309,0;-7.3419,5.7916,0;-7.8393,4.9241,0;-8.0244,5.6066,0;-3.8689,2.8019,0;-4.3664,1.9344,0;-6.1014,2.9293,0;-5.6039,3.7967,0;-4.7364,3.2993,0;-5.2339,2.4318,0;
Duplicates	CHEMBL107459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107459.sdf