CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106411 (6750)

Formula C₂₆H₂₉ClO₈

MW 504.96

InChIKey TXICVCCWQNDLLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.0138

PSA 97.36

MR 131.859

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.32237

PM7_Total_Energy_ev -6213.65033

PM7_Electronic_Energy_ev -57354.65936

PM7_Dipole_Debye 2.15426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 483.84

PM7_COSMO_Volue_cubic_ang 599.3

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 3.1384806210600047

OPENEYE_Name methyl 5-[(~{E})-1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-3-methyl-benzoate

SMILES c1c(cc(c(c1C(=O)OC)OC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)Cl)OC)C(=O)OC

Canonical_SMILES COC(=O)CCC/C=C(/c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(C)c(c(c1)C(=O)OC)OC

InChI 1/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3

InChI_3D 1S/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3/b18-9+

AuxInfo 1/0/N:18,23,19,20,21,22,24,26,13,25,3,1,2,4,9,5,6,14,7,8,12,17,10,11,15,16,35,29,27,28,34,30,31,32,33/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d7s9;d8;d4s11;;s5s6w13;s7;s8;;s9;;;;;;s13;s17;s24s25;d15;d16;d17;s10s19;s11s20;s15s21;s16s22;s17s23;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;-.8675,-3.25,0;.8675,.4975,0;-1.7373,-1.7487,0;;-.866,-2.25,0;-.8675,1.5027,0;-1.7313,-3.7538,0;.8675,1.5027,0;0,2.0104,0;-2.6026,-3.2525,0;-2.61,-2.2474,0;.866,-2.25,0;0,-1.75,0;-1.735,2.0001,0;-1.7284,-4.7538,0;4.3301,-.25,0;2.3856,2.3732,0;.866,3.5104,0;-4.3346,-3.2601,0;-3.467,1.995,0;-.8581,-6.2513,0;5.1962,1.25,0;1.7321,-1.75,0;3.4641,-.75,0;2.5981,-1.25,0;-1.7379,3.0001,0;-2.593,-5.2563,0;5.1962,-.75,0;0,3.0104,0;-3.4664,-3.7563,0;-2.5995,1.4976,0;-.861,-5.2513,0;4.3301,.75,0;-3.4767,-1.7486,0;-1.3001,.2469,0;-.4341,-3.4994,0;1.3001,.2469,0;-1.7365,-1.2487,0;.866,-2.75,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.0865,-2.826,0;-4.5827,-3.6942,0;-4.7687,-3.012,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-.3581,-6.2498,0;-1.3581,-6.2527,0;-.8566,-6.7513,0;4.9462,1.683,0;5.4462,.817,0;5.6292,1.5,0;1.4821,-1.317,0;1.9821,-2.183,0;3.7141,-1.183,0;3.2141,-.317,0;2.3481,-.817,0;2.8481,-1.683,0;

Duplicates CHEMBL106411

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.sdf

Formula	C₂₆H₂₉ClO₈
MW	504.96
InChIKey	TXICVCCWQNDLLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.0138
PSA	97.36
MR	131.859
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.32237
PM7_Total_Energy_ev	-6213.65033
PM7_Electronic_Energy_ev	-57354.65936
PM7_Dipole_Debye	2.15426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	483.84
PM7_COSMO_Volue_cubic_ang	599.3
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	3.1384806210600047
OPENEYE_Name	methyl 5-[(~{E})-1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-3-methyl-benzoate
SMILES	c1c(cc(c(c1C(=O)OC)OC)C)C(=CCCCC(=O)OC)c2cc(c(c(c2)Cl)OC)C(=O)OC
Canonical_SMILES	COC(=O)CCC/C=C(/c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(C)c(c(c1)C(=O)OC)OC
InChI	1/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3
InChI_3D	1S/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3/b18-9+
AuxInfo	1/0/N:18,23,19,20,21,22,24,26,13,25,3,1,2,4,9,5,6,14,7,8,12,17,10,11,15,16,35,29,27,28,34,30,31,32,33/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d3;d7s9;d8;d4s11;;s5s6w13;s7;s8;;s9;;;;;;s13;s17;s24s25;d15;d16;d17;s10s19;s11s20;s15s21;s16s22;s17s23;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;-.8675,-3.25,0;.8675,.4975,0;-1.7373,-1.7487,0;;-.866,-2.25,0;-.8675,1.5027,0;-1.7313,-3.7538,0;.8675,1.5027,0;0,2.0104,0;-2.6026,-3.2525,0;-2.61,-2.2474,0;.866,-2.25,0;0,-1.75,0;-1.735,2.0001,0;-1.7284,-4.7538,0;4.3301,-.25,0;2.3856,2.3732,0;.866,3.5104,0;-4.3346,-3.2601,0;-3.467,1.995,0;-.8581,-6.2513,0;5.1962,1.25,0;1.7321,-1.75,0;3.4641,-.75,0;2.5981,-1.25,0;-1.7379,3.0001,0;-2.593,-5.2563,0;5.1962,-.75,0;0,3.0104,0;-3.4664,-3.7563,0;-2.5995,1.4976,0;-.861,-5.2513,0;4.3301,.75,0;-3.4767,-1.7486,0;-1.3001,.2469,0;-.4341,-3.4994,0;1.3001,.2469,0;-1.7365,-1.2487,0;.866,-2.75,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.0865,-2.826,0;-4.5827,-3.6942,0;-4.7687,-3.012,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-.3581,-6.2498,0;-1.3581,-6.2527,0;-.8566,-6.7513,0;4.9462,1.683,0;5.4462,.817,0;5.6292,1.5,0;1.4821,-1.317,0;1.9821,-2.183,0;3.7141,-1.183,0;3.2141,-.317,0;2.3481,-.817,0;2.8481,-1.683,0;
Duplicates	CHEMBL106411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106411.sdf