CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186510_p0 (2528362)

Formula C₂₂H₂₇N₃O

MW 349.47

InChIKey WTEONAHCCDIWFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.2725

PSA 39.08

MR 110.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.33153

PM7_Total_Energy_ev -3919.88721

PM7_Electronic_Energy_ev -33614.44892

PM7_Dipole_Debye 4.85499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 381.85

PM7_COSMO_Volue_cubic_ang 444.16

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.2241566853998362

OPENEYE_Name 2-[(4-methoxyphenyl)methyl]-5-methyl-1-(4-piperidylmethyl)benzimidazole

SMILES c1cc2c(cc1C)nc(n2CC3CCNCC3)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cc1nc2c(n1CC1CCNCC1)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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6714,4.2587,0;

Duplicates CHEMBL5186510_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.sdf

Formula	C₂₂H₂₇N₃O
MW	349.47
InChIKey	WTEONAHCCDIWFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.2725
PSA	39.08
MR	110.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.33153
PM7_Total_Energy_ev	-3919.88721
PM7_Electronic_Energy_ev	-33614.44892
PM7_Dipole_Debye	4.85499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	381.85
PM7_COSMO_Volue_cubic_ang	444.16
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.2241566853998362
OPENEYE_Name	2-[(4-methoxyphenyl)methyl]-5-methyl-1-(4-piperidylmethyl)benzimidazole
SMILES	c1cc2c(cc1C)nc(n2CC3CCNCC3)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nc2c(n1CC1CCNCC1)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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6714,4.2587,0;
Duplicates	CHEMBL5186510_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186510_p0.sdf