CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110610 (11470)

Formula C₂₇H₂₆N₂O₈

MW 506.51

InChIKey KTXLKUASBPHAEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 3.79536

PSA 144.94

MR 131.313

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.92703

PM7_Total_Energy_ev -6399.93618

PM7_Electronic_Energy_ev -59221.72923

PM7_Dipole_Debye 6.60706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 496.42

PM7_COSMO_Volue_cubic_ang 609.95

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.54

PM7_Electronigativity_ev 5.54

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 3.574609829955742

OPENEYE_Name methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-benzoate

SMILES C(#N)c1cc(cc(c1OC)C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N

Canonical_SMILES COC(=O)CCCC=C(c1cc(C#N)c(c(c1)C(=O)OC)OC)c1cc(C#N)c(c(c1)C(=O)OC)OC

InChI 1/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

InChI_3D 1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

AuxInfo 1/0/N:24,20,21,22,23,25,27,15,26,3,4,5,6,1,2,9,10,7,8,16,11,12,19,13,14,17,18,28,29,32,30,31,37,33,34,35,36/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(31,32)(34,35)(36,37)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d3;s2d4;s3d5;s4d6;s5;s6;s7d11;s8d12;;s9s10d15;s11;s12;;;;;;;s15;s19;s25s26;t1;t2;d17;d18;d19;s13s20;s14s21;s17s22;s18s23;s19s24;s3;s4;s5;s6;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-1.735,2.0001,0;-4.1152,-1.3725,0;-.8675,.4975,0;-2.3801,-1.3725,0;.8675,.4975,0;-1.5126,-2.875,0;-.8675,1.5027,0;-3.2507,-1.8751,0;;-1.5155,-1.875,0;.8675,1.5027,0;-2.3832,-3.3776,0;0,2.0104,0;-3.2566,-2.8802,0;.866,-1.5,0;0,-1,0;1.735,2.0001,0;-2.3802,-4.3776,0;.866,-5.5,0;-.866,3.5104,0;-4.9887,-2.8802,0;3.467,1.995,0;-3.2418,-5.8802,0;1.7321,-7,0;.866,-2.5,0;.866,-4.5,0;.866,-3.5,0;-2.6025,2.4976,0;-4.9798,-.87,0;1.7379,3.0001,0;-1.5127,-4.8751,0;0,-6,0;0,3.0104,0;-4.1226,-3.3802,0;2.5995,1.4976,0;-3.2448,-4.8802,0;1.7321,-6,0;-1.3001,.2469,0;-2.3794,-.8725,0;1.3001,.2469,0;-1.0793,-3.1244,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-3.7418,-5.8816,0;-2.7418,-5.8787,0;-3.2403,-6.3802,0;2.2321,-7,0;1.2321,-7,0;1.7321,-7.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;

Duplicates CHEMBL110610

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.sdf

Formula	C₂₇H₂₆N₂O₈
MW	506.51
InChIKey	KTXLKUASBPHAEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	3.79536
PSA	144.94
MR	131.313
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.92703
PM7_Total_Energy_ev	-6399.93618
PM7_Electronic_Energy_ev	-59221.72923
PM7_Dipole_Debye	6.60706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	496.42
PM7_COSMO_Volue_cubic_ang	609.95
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.54
PM7_Electronigativity_ev	5.54
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	3.574609829955742
OPENEYE_Name	methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonyl-phenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-benzoate
SMILES	C(#N)c1cc(cc(c1OC)C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N
Canonical_SMILES	COC(=O)CCCC=C(c1cc(C#N)c(c(c1)C(=O)OC)OC)c1cc(C#N)c(c(c1)C(=O)OC)OC
InChI	1/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
InChI_3D	1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
AuxInfo	1/0/N:24,20,21,22,23,25,27,15,26,3,4,5,6,1,2,9,10,7,8,16,11,12,19,13,14,17,18,28,29,32,30,31,37,33,34,35,36/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(26,27)(28,29)(31,32)(34,35)(36,37)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d3;s2d4;s3d5;s4d6;s5;s6;s7d11;s8d12;;s9s10d15;s11;s12;;;;;;;s15;s19;s25s26;t1;t2;d17;d18;d19;s13s20;s14s21;s17s22;s18s23;s19s24;s3;s4;s5;s6;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-1.735,2.0001,0;-4.1152,-1.3725,0;-.8675,.4975,0;-2.3801,-1.3725,0;.8675,.4975,0;-1.5126,-2.875,0;-.8675,1.5027,0;-3.2507,-1.8751,0;;-1.5155,-1.875,0;.8675,1.5027,0;-2.3832,-3.3776,0;0,2.0104,0;-3.2566,-2.8802,0;.866,-1.5,0;0,-1,0;1.735,2.0001,0;-2.3802,-4.3776,0;.866,-5.5,0;-.866,3.5104,0;-4.9887,-2.8802,0;3.467,1.995,0;-3.2418,-5.8802,0;1.7321,-7,0;.866,-2.5,0;.866,-4.5,0;.866,-3.5,0;-2.6025,2.4976,0;-4.9798,-.87,0;1.7379,3.0001,0;-1.5127,-4.8751,0;0,-6,0;0,3.0104,0;-4.1226,-3.3802,0;2.5995,1.4976,0;-3.2448,-4.8802,0;1.7321,-6,0;-1.3001,.2469,0;-2.3794,-.8725,0;1.3001,.2469,0;-1.0793,-3.1244,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-3.7418,-5.8816,0;-2.7418,-5.8787,0;-3.2403,-6.3802,0;2.2321,-7,0;1.2321,-7,0;1.7321,-7.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;
Duplicates	CHEMBL110610
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110610.sdf