CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186510_p7 (2528363)

Formula C₂₂H₂₈N₃O

MW 350.48

InChIKey WTEONAHCCDIWFZ-JPZLXOTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.4867

PSA 43.66

MR 111.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.10362

PM7_Total_Energy_ev -3926.96868

PM7_Electronic_Energy_ev -34102.6112

PM7_Dipole_Debye 24.62607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 384.03

PM7_COSMO_Volue_cubic_ang 450.46

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -7.343

PM7_Electronigativity_ev 7.343

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 7.680861680911681

OPENEYE_Name 2-[(4-methoxyphenyl)methyl]-5-methyl-1-(piperidin-1-ium-4-ylmethyl)benzimidazole

SMILES c1cc2c(cc1C)nc(n2CC3CC[NH2+]CC3)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cc1nc2c(n1CC1CC[NH2+]CC1)ccc(c2)C

InChI 1/C22H27N3O/c1-16-3-8-21-20(13-16)24-22(14-17-4-6-19(26-2)7-5-17)25(21)15-18-9-11-23-12-10-18/h3-8,13,18,23H,9-12,14-15H2,1-2H3/p+1/fC22H28N3O/h23H/q+1

InChI_3D 1S/C22H27N3O/c1-16-3-8-21-20(13-16)24-22(14-17-4-6-19(26-2)7-5-17)25(21)15-18-9-11-23-12-10-18/h3-8,13,18,23H,9-12,14-15H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,5,6,4,14,15,16,17,7,21,22,9,8,18,12,10,11,13,25,23,24,26/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;;s14;s15;s14s15;s9;;s8s13;s18;s10d13;s11s13s22;s16s17;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;5.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;-.8653,-1.507,0;8.7961,.3627,0;4.2858,-.5035,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.3631,.6127,0;9.2292,.1128,0;9.0461,.7958,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;5.4007,4.4693,0;5.7427,3.9232,0;

Duplicates CHEMBL5186510_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.sdf

Formula	C₂₂H₂₈N₃O
MW	350.48
InChIKey	WTEONAHCCDIWFZ-JPZLXOTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.4867
PSA	43.66
MR	111.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.10362
PM7_Total_Energy_ev	-3926.96868
PM7_Electronic_Energy_ev	-34102.6112
PM7_Dipole_Debye	24.62607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	384.03
PM7_COSMO_Volue_cubic_ang	450.46
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-7.343
PM7_Electronigativity_ev	7.343
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	7.680861680911681
OPENEYE_Name	2-[(4-methoxyphenyl)methyl]-5-methyl-1-(piperidin-1-ium-4-ylmethyl)benzimidazole
SMILES	c1cc2c(cc1C)nc(n2CC3CC[NH2+]CC3)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nc2c(n1CC1CC[NH2+]CC1)ccc(c2)C
InChI	1/C22H27N3O/c1-16-3-8-21-20(13-16)24-22(14-17-4-6-19(26-2)7-5-17)25(21)15-18-9-11-23-12-10-18/h3-8,13,18,23H,9-12,14-15H2,1-2H3/p+1/fC22H28N3O/h23H/q+1
InChI_3D	1S/C22H27N3O/c1-16-3-8-21-20(13-16)24-22(14-17-4-6-19(26-2)7-5-17)25(21)15-18-9-11-23-12-10-18/h3-8,13,18,23H,9-12,14-15H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,5,6,4,14,15,16,17,7,21,22,9,8,18,12,10,11,13,25,23,24,26/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;;s14;s15;s14s15;s9;;s8s13;s18;s10d13;s11s13s22;s16s17;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;.868,-1.5037,0;5.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;-.8653,-1.507,0;8.7961,.3627,0;4.2858,-.5035,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.3631,.6127,0;9.2292,.1128,0;9.0461,.7958,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;5.4007,4.4693,0;5.7427,3.9232,0;
Duplicates	CHEMBL5186510_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p7.sdf