CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105029_t0 (5234)

Formula C₂₆H₃₂ClN₃O₅

MW 502.01

InChIKey ICIZSYQKIZGOJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 4.4054

PSA 95.17

MR 139.351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.2126

PM7_Total_Energy_ev -5926.35355

PM7_Electronic_Energy_ev -59962.5004

PM7_Dipole_Debye 7.57008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 452.06

PM7_COSMO_Volue_cubic_ang 611.38

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.6873683727698343

OPENEYE_Name methyl (4~{R},5~{Z})-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OCC)COCCn3c(c(nc3C)C)C)C)C(=O)OC)Cl

Canonical_SMILES CCO/C(=C/1C(=NC(=C([C@@H]1c1ccccc1Cl)C(=O)OC)C)COCCn1c(C)nc(c1C)C)/O

InChI 1/C26H32ClN3O5/c1-7-35-26(32)24-21(14-34-13-12-30-17(4)15(2)28-18(30)5)29-16(3)22(25(31)33-6)23(24)19-10-8-9-11-20(19)27/h8-11,23,32H,7,12-14H2,1-6H3

InChI_3D 1S/C26H32ClN3O5/c1-7-35-26(32)24-21(14-34-13-12-30-17(4)15(2)28-18(30)5)29-16(3)22(25(31)33-6)23(24)19-10-8-9-11-20(19)27/h8-11,23,32H,7,12-14H2,1-6H3/b26-24+/t23-/m0/s1

AuxInfo 1/0/N:21,17,20,18,19,22,25,1,2,3,4,24,26,23,7,11,8,9,5,6,13,10,16,12,14,15,35,27,28,29,30,31,32,34,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;d10;;s12;s10;w12;s5s10s12;s7;s8;s9;s11;;;s13;;s21;s24;s7d9;s11d13;s8s9s24;d14;s15;s14s22;s15s25;s23s26;s6;s1;s2;s3;s4;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;6.7928,4.3205,0;6.1183,3.5821,0;5.3148,4.9883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;7.7867,4.2102,0;6.3222,2.6031,0;4.5756,5.6618,0;-2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;1.735,2.0001,0;4.3375,3.4925,0;3.4648,-.0063,0;3.47,2.995,0;6.296,5.19,0;0,2.0104,0;5.205,3.9899,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;7.8418,4.7071,0;7.7315,3.7132,0;8.2836,4.155,0;6.8117,2.7051,0;5.8327,2.5012,0;6.4242,2.1136,0;4.2389,5.2922,0;4.9123,6.0314,0;4.2059,5.9985,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.9837,1.5664,0;1.4863,2.4339,0;4.0888,3.9262,0;4.5862,3.0587,0;3.7155,.4264,0;3.2142,-.4389,0;3.7187,2.5613,0;3.2213,3.4288,0;1.298,-1.2531,0;

Duplicates CHEMBL105029_t0;CHEMBL319839_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.sdf

Formula	C₂₆H₃₂ClN₃O₅
MW	502.01
InChIKey	ICIZSYQKIZGOJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	4.4054
PSA	95.17
MR	139.351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.2126
PM7_Total_Energy_ev	-5926.35355
PM7_Electronic_Energy_ev	-59962.5004
PM7_Dipole_Debye	7.57008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	452.06
PM7_COSMO_Volue_cubic_ang	611.38
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.6873683727698343
OPENEYE_Name	methyl (4~{R},5~{Z})-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OCC)COCCn3c(c(nc3C)C)C)C)C(=O)OC)Cl
Canonical_SMILES	CCO/C(=C/1C(=NC(=C([C@@H]1c1ccccc1Cl)C(=O)OC)C)COCCn1c(C)nc(c1C)C)/O
InChI	1/C26H32ClN3O5/c1-7-35-26(32)24-21(14-34-13-12-30-17(4)15(2)28-18(30)5)29-16(3)22(25(31)33-6)23(24)19-10-8-9-11-20(19)27/h8-11,23,32H,7,12-14H2,1-6H3
InChI_3D	1S/C26H32ClN3O5/c1-7-35-26(32)24-21(14-34-13-12-30-17(4)15(2)28-18(30)5)29-16(3)22(25(31)33-6)23(24)19-10-8-9-11-20(19)27/h8-11,23,32H,7,12-14H2,1-6H3/b26-24+/t23-/m0/s1
AuxInfo	1/0/N:21,17,20,18,19,22,25,1,2,3,4,24,26,23,7,11,8,9,5,6,13,10,16,12,14,15,35,27,28,29,30,31,32,34,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;d10;;s12;s10;w12;s5s10s12;s7;s8;s9;s11;;;s13;;s21;s24;s7d9;s11d13;s8s9s24;d14;s15;s14s22;s15s25;s23s26;s6;s1;s2;s3;s4;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;6.7928,4.3205,0;6.1183,3.5821,0;5.3148,4.9883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;7.7867,4.2102,0;6.3222,2.6031,0;4.5756,5.6618,0;-2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;1.735,2.0001,0;4.3375,3.4925,0;3.4648,-.0063,0;3.47,2.995,0;6.296,5.19,0;0,2.0104,0;5.205,3.9899,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;7.8418,4.7071,0;7.7315,3.7132,0;8.2836,4.155,0;6.8117,2.7051,0;5.8327,2.5012,0;6.4242,2.1136,0;4.2389,5.2922,0;4.9123,6.0314,0;4.2059,5.9985,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.9837,1.5664,0;1.4863,2.4339,0;4.0888,3.9262,0;4.5862,3.0587,0;3.7155,.4264,0;3.2142,-.4389,0;3.7187,2.5613,0;3.2213,3.4288,0;1.298,-1.2531,0;
Duplicates	CHEMBL105029_t0;CHEMBL319839_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t0.sdf