CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105029_t1 (5235)

Formula C₂₆H₃₂ClN₃O₅

MW 502.01

InChIKey VZBYVAJHVVTKLZ-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 10

Unbranched_Chain 4

Chiral_Centers 3

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 2.88

logP 3.9821

PSA 92.01

MR 138.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.62742

PM7_Total_Energy_ev -5926.98426

PM7_Electronic_Energy_ev -60930.55571

PM7_Dipole_Debye 4.53924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 441.6

PM7_COSMO_Volue_cubic_ang 615.42

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.264431342936803

OPENEYE_Name ~{O}5-ethyl ~{O}3-methyl (3~{S},4~{R},5~{R},6~{E})-4-(2-chlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethylene]-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate

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

Canonical_SMILES CCOC(=O)[C@H]1/C(=COCCn2c(C)nc(c2C)C)/N=C([C@H]([C@@H]1c1ccccc1Cl)C(=O)OC)C

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/h8-11,14,22-24H,7,12-13H2,1-6H3

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/h8-11,14,22-24H,7,12-13H2,1-6H3/b21-14+/t22-,23+,24+/m1/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;;;s10;;s12;s10;s12;s5s10s12;s7;s8;s9;s11;;;w13;;s21;s24;s7d9;d11s13;s8s9s24;d14;d15;s14s22;s15s25;s23s26;s6;s1;s2;s3;s4;s10;s12;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s26;s26;/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;5.9282,4.823,0;5.2538,4.0847,0;4.4503,5.4909,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;;6.9221,4.7127,0;5.4577,3.1057,0;3.711,6.1643,0;-2.3856,2.3732,0;4.0455,1.1907,0;-3.0916,-.5589,0;1.735,2.0001,0;3.4729,3.995,0;4.2182,.2057,0;2.6054,3.4976,0;5.4314,5.6925,0;0,2.0104,0;4.3404,4.4925,0;-.8186,-1.9129,0;2.9341,1.7391,0;-2.4473,-1.3237,0;3.2333,.0331,0;1.7379,3.0001,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;6.867,4.2158,0;6.9773,5.2097,0;7.4191,4.6576,0;5.9472,3.2076,0;4.9682,3.0037,0;5.5596,2.6162,0;4.0477,6.534,0;3.3743,5.7947,0;3.3414,6.501,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.538,1.2771,0;3.553,1.1044,0;3.9592,1.6832,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;2.1673,1.7489,0;3.2242,4.4288,0;3.7217,3.5613,0;4.3046,-.2867,0;4.7107,.2921,0;2.8542,3.0638,0;2.3567,3.9313,0;

Duplicates CHEMBL105029_t1;CHEMBL319839_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.sdf

Formula	C₂₆H₃₂ClN₃O₅
MW	502.01
InChIKey	VZBYVAJHVVTKLZ-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	10
Unbranched_Chain	4
Chiral_Centers	3
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	2.88
logP	3.9821
PSA	92.01
MR	138.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.62742
PM7_Total_Energy_ev	-5926.98426
PM7_Electronic_Energy_ev	-60930.55571
PM7_Dipole_Debye	4.53924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	441.6
PM7_COSMO_Volue_cubic_ang	615.42
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.264431342936803
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl (3~{S},4~{R},5~{R},6~{E})-4-(2-chlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethylene]-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=COCCn3c(c(nc3C)C)C)C2C(=O)OCC)C)C(=O)OC)Cl
Canonical_SMILES	CCOC(=O)[C@H]1/C(=COCCn2c(C)nc(c2C)C)/N=C([C@H]([C@@H]1c1ccccc1Cl)C(=O)OC)C
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/h8-11,14,22-24H,7,12-13H2,1-6H3
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/h8-11,14,22-24H,7,12-13H2,1-6H3/b21-14+/t22-,23+,24+/m1/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;;;s10;;s12;s10;s12;s5s10s12;s7;s8;s9;s11;;;w13;;s21;s24;s7d9;d11s13;s8s9s24;d14;d15;s14s22;s15s25;s23s26;s6;s1;s2;s3;s4;s10;s12;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s26;s26;/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;5.9282,4.823,0;5.2538,4.0847,0;4.4503,5.4909,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;;6.9221,4.7127,0;5.4577,3.1057,0;3.711,6.1643,0;-2.3856,2.3732,0;4.0455,1.1907,0;-3.0916,-.5589,0;1.735,2.0001,0;3.4729,3.995,0;4.2182,.2057,0;2.6054,3.4976,0;5.4314,5.6925,0;0,2.0104,0;4.3404,4.4925,0;-.8186,-1.9129,0;2.9341,1.7391,0;-2.4473,-1.3237,0;3.2333,.0331,0;1.7379,3.0001,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;6.867,4.2158,0;6.9773,5.2097,0;7.4191,4.6576,0;5.9472,3.2076,0;4.9682,3.0037,0;5.5596,2.6162,0;4.0477,6.534,0;3.3743,5.7947,0;3.3414,6.501,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.538,1.2771,0;3.553,1.1044,0;3.9592,1.6832,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;2.1673,1.7489,0;3.2242,4.4288,0;3.7217,3.5613,0;4.3046,-.2867,0;4.7107,.2921,0;2.8542,3.0638,0;2.3567,3.9313,0;
Duplicates	CHEMBL105029_t1;CHEMBL319839_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105029_t1.sdf