CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193362_p0 (2535848)

Formula C₂₅H₃₀ClN₃O₃

MW 455.98

InChIKey JPLWJEOLOFGQII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.3447

PSA 56.59

MR 131.576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.11387

PM7_Total_Energy_ev -5185.97628

PM7_Electronic_Energy_ev -49743.46759

PM7_Dipole_Debye 6.07498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 419.38

PM7_COSMO_Volue_cubic_ang 558.62

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.7816422480620155

OPENEYE_Name 1-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-[(2~{S})-2-morpholinopropyl]benzimidazol-5-yl]ethanone

SMILES c1cc2c(cc1C(=O)C)nc(n2CC(C)N3CCOCC3)CCc4ccc(c(c4)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)C(=O)C

InChI 1/C25H30ClN3O3/c1-17(28-10-12-32-13-11-28)16-29-23-7-6-20(18(2)30)15-22(23)27-25(29)9-5-19-4-8-24(31-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3

InChI_3D 1S/C25H30ClN3O3/c1-17(28-10-12-32-13-11-28)16-29-23-7-6-20(18(2)30)15-22(23)27-25(29)9-5-19-4-8-24(31-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:20,19,21,2,22,1,3,4,23,15,16,17,18,6,5,24,25,14,8,7,12,9,10,11,13,32,26,28,27,29,31,30/E:(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;;s7;;;s15;s16;s14;;;s8;s13s22;;s20s24;s9d13;s10s13s24;s15s16s25;d14;s17s18;s11s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;0,-1.0058,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;-.8653,-1.507,0;4.8315,4.0825,0;3.1815,4.6187,0;5.1422,5.0385,0;3.4921,5.5747,0;-.8639,-2.507,0;4.2629,1.904,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;3.8527,3.8774,0;-1.732,-1.0082,0;4.4741,5.7894,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;4.848,3.5827,0;5.3266,4.0124,0;2.7398,4.853,0;2.8744,4.2241,0;5.5832,4.8028,0;5.4516,5.4312,0;3.4727,6.0743,0;2.9968,5.6433,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;4.4175,2.3796,0;4.1084,1.4285,0;4.7385,1.7495,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;

Duplicates CHEMBL5193362_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.sdf

Formula	C₂₅H₃₀ClN₃O₃
MW	455.98
InChIKey	JPLWJEOLOFGQII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.3447
PSA	56.59
MR	131.576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.11387
PM7_Total_Energy_ev	-5185.97628
PM7_Electronic_Energy_ev	-49743.46759
PM7_Dipole_Debye	6.07498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	419.38
PM7_COSMO_Volue_cubic_ang	558.62
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.7816422480620155
OPENEYE_Name	1-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-[(2~{S})-2-morpholinopropyl]benzimidazol-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)nc(n2CC(C)N3CCOCC3)CCc4ccc(c(c4)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)C(=O)C
InChI	1/C25H30ClN3O3/c1-17(28-10-12-32-13-11-28)16-29-23-7-6-20(18(2)30)15-22(23)27-25(29)9-5-19-4-8-24(31-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3
InChI_3D	1S/C25H30ClN3O3/c1-17(28-10-12-32-13-11-28)16-29-23-7-6-20(18(2)30)15-22(23)27-25(29)9-5-19-4-8-24(31-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:20,19,21,2,22,1,3,4,23,15,16,17,18,6,5,24,25,14,8,7,12,9,10,11,13,32,26,28,27,29,31,30/E:(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;;s7;;;s15;s16;s14;;;s8;s13s22;;s20s24;s9d13;s10s13s24;s15s16s25;d14;s17s18;s11s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;0,-1.0058,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;-.8653,-1.507,0;4.8315,4.0825,0;3.1815,4.6187,0;5.1422,5.0385,0;3.4921,5.5747,0;-.8639,-2.507,0;4.2629,1.904,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;3.8527,3.8774,0;-1.732,-1.0082,0;4.4741,5.7894,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;4.848,3.5827,0;5.3266,4.0124,0;2.7398,4.853,0;2.8744,4.2241,0;5.5832,4.8028,0;5.4516,5.4312,0;3.4727,6.0743,0;2.9968,5.6433,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;4.4175,2.3796,0;4.1084,1.4285,0;4.7385,1.7495,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;
Duplicates	CHEMBL5193362_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p0.sdf