CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193362_p7 (2535849)

Formula C₂₅H₃₁ClN₃O₃

MW 456.99

InChIKey JPLWJEOLOFGQII-UGLKOTLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.5589

PSA 57.79

MR 132.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.8026

PM7_Total_Energy_ev -5192.99891

PM7_Electronic_Energy_ev -49901.89162

PM7_Dipole_Debye 15.41399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -4.097

PM7_COSMO_Area_square_ang 428.94

PM7_COSMO_Volue_cubic_ang 558.48

PM7_Electron_Affinity_ev 4.097

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.895

PM7_Electronigativity_ev 7.895

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 8.205769483938916

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

SMILES c1cc2c(cc1C(=O)C)nc(n2CC(C)[NH+]3CCOCC3)CCc4ccc(c(c4)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)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/p+1/fC25H31ClN3O3/h28H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;-.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;1.6476,2.7539,0;-1.732,-1.0082,0;.5806,4.4578,0;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;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;4.1084,1.4285,0;4.4175,2.3796,0;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;3.4664,2.6886,0;1.5789,2.2587,0;

Duplicates CHEMBL5193362_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.sdf

Formula	C₂₅H₃₁ClN₃O₃
MW	456.99
InChIKey	JPLWJEOLOFGQII-UGLKOTLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.5589
PSA	57.79
MR	132.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.8026
PM7_Total_Energy_ev	-5192.99891
PM7_Electronic_Energy_ev	-49901.89162
PM7_Dipole_Debye	15.41399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-4.097
PM7_COSMO_Area_square_ang	428.94
PM7_COSMO_Volue_cubic_ang	558.48
PM7_Electron_Affinity_ev	4.097
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.895
PM7_Electronigativity_ev	7.895
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	8.205769483938916
OPENEYE_Name	1-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-[(2~{S})-2-morpholin-4-ium-4-ylpropyl]benzimidazol-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)nc(n2CC(C)[NH+]3CCOCC3)CCc4ccc(c(c4)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)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/p+1/fC25H31ClN3O3/h28H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;-.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;1.6476,2.7539,0;-1.732,-1.0082,0;.5806,4.4578,0;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;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;4.1084,1.4285,0;4.4175,2.3796,0;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;3.4664,2.6886,0;1.5789,2.2587,0;
Duplicates	CHEMBL5193362_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193362_p7.sdf