CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188031 (2529970)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey IKEWMYOELJUHNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.5306

PSA 47.36

MR 125.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.73941

PM7_Total_Energy_ev -4638.40539

PM7_Electronic_Energy_ev -41850.10332

PM7_Dipole_Debye 1.00571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 438.05

PM7_COSMO_Volue_cubic_ang 514.11

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.3522107911985017

OPENEYE_Name 1-[4-[[2-[(4-methoxyphenyl)methyl]-5-methyl-benzimidazol-1-yl]methyl]-1-piperidyl]propan-1-one

SMILES c1cc2c(cc1C)nc(n2CC3CCN(CC3)C(=O)CC)Cc4ccc(cc4)OC

Canonical_SMILES CCC(=O)N1CCC(CC1)Cn1c(Cc2ccc(cc2)OC)nc2c1ccc(c2)C

InChI 1/C25H31N3O2/c1-4-25(29)27-13-11-20(12-14-27)17-28-23-10-5-18(2)15-22(23)26-24(28)16-19-6-8-21(30-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3

InChI_3D 1S/C25H31N3O2/c1-4-25(29)27-13-11-20(12-14-27)17-28-23-10-5-18(2)15-22(23)26-24(28)16-19-6-8-21(30-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3

AuxInfo 1/0/N:21,20,22,24,1,2,3,5,6,4,15,16,17,18,7,23,25,9,8,19,12,10,11,13,14,26,28,27,29,30/E:(6,7)(8,9)(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;;;s15;s16;s15s16;s9;;;s8s13;s14s21;s19;s10d13;s11s13s25;s14s17s18;d14;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;6.0952,4.524,0;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;7.8619,3.5867,0;8.7961,.3627,0;4.2858,-.5035,0;6.9785,4.0554,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;6.0593,5.5234,0;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;8.0963,4.0284,0;7.6276,3.145,0;8.3036,3.3524,0;8.3631,.6127,0;9.2292,.1128,0;9.0461,.7958,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;

Duplicates CHEMBL5188031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	IKEWMYOELJUHNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.5306
PSA	47.36
MR	125.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.73941
PM7_Total_Energy_ev	-4638.40539
PM7_Electronic_Energy_ev	-41850.10332
PM7_Dipole_Debye	1.00571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	438.05
PM7_COSMO_Volue_cubic_ang	514.11
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.3522107911985017
OPENEYE_Name	1-[4-[[2-[(4-methoxyphenyl)methyl]-5-methyl-benzimidazol-1-yl]methyl]-1-piperidyl]propan-1-one
SMILES	c1cc2c(cc1C)nc(n2CC3CCN(CC3)C(=O)CC)Cc4ccc(cc4)OC
Canonical_SMILES	CCC(=O)N1CCC(CC1)Cn1c(Cc2ccc(cc2)OC)nc2c1ccc(c2)C
InChI	1/C25H31N3O2/c1-4-25(29)27-13-11-20(12-14-27)17-28-23-10-5-18(2)15-22(23)26-24(28)16-19-6-8-21(30-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3
InChI_3D	1S/C25H31N3O2/c1-4-25(29)27-13-11-20(12-14-27)17-28-23-10-5-18(2)15-22(23)26-24(28)16-19-6-8-21(30-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3
AuxInfo	1/0/N:21,20,22,24,1,2,3,5,6,4,15,16,17,18,7,23,25,9,8,19,12,10,11,13,14,26,28,27,29,30/E:(6,7)(8,9)(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;;;s15;s16;s15s16;s9;;;s8s13;s14s21;s19;s10d13;s11s13s25;s14s17s18;d14;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;6.0952,4.524,0;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;7.8619,3.5867,0;8.7961,.3627,0;4.2858,-.5035,0;6.9785,4.0554,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;6.0593,5.5234,0;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;8.0963,4.0284,0;7.6276,3.145,0;8.3036,3.3524,0;8.3631,.6127,0;9.2292,.1128,0;9.0461,.7958,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2129,4.4971,0;6.7442,3.6137,0;3.4784,1.1075,0;2.5273,1.4166,0;
Duplicates	CHEMBL5188031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188031.sdf