CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190582_t0 (2532816)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey LAWMIFDIYQUOOQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.6511

PSA 85.01

MR 111.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.55343

PM7_Total_Energy_ev -4265.30435

PM7_Electronic_Energy_ev -34371.29353

PM7_Dipole_Debye 6.58832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.963

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 397.67

PM7_COSMO_Volue_cubic_ang 448.56

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 7.963

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.3239544641674392

OPENEYE_Name 1-[5-[5-[4-(hydroxymethyl)-1-piperidyl]-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCC(CC4)CO

Canonical_SMILES OCC1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1C)C(=O)C)C

InChI 1/C21H26N4O2/c1-12-19(14(3)27)13(2)22-20(12)21-23-17-5-4-16(10-18(17)24-21)25-8-6-15(11-26)7-9-25/h4-5,10,15,22,26H,6-9,11H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H26N4O2/c1-12-19(14(3)27)13(2)22-20(12)21-23-17-5-4-16(10-18(17)24-21)25-8-6-15(11-26)7-9-25/h4-5,10,15,22,26H,6-9,11H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:18,19,20,2,1,13,14,15,16,3,21,5,10,12,17,8,7,6,4,9,11,24,23,22,25,27,26/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s13s14;s5;s10;s12;s17;s6d11;s7s11;s9s10;s8s15s16;d12;s21;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-2.605,-2.5147,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-3.2028,-4.1594,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;6.5327,-2.5873,0;-3.5444,-5.0992,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3988,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-3.0976,-2.429,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;2.8483,.7865,0;4.7239,.7846,0;-3.2228,-5.4821,0;

Duplicates CHEMBL5190582_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	LAWMIFDIYQUOOQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.6511
PSA	85.01
MR	111.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.55343
PM7_Total_Energy_ev	-4265.30435
PM7_Electronic_Energy_ev	-34371.29353
PM7_Dipole_Debye	6.58832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.963
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	397.67
PM7_COSMO_Volue_cubic_ang	448.56
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	7.963
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.3239544641674392
OPENEYE_Name	1-[5-[5-[4-(hydroxymethyl)-1-piperidyl]-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCC(CC4)CO
Canonical_SMILES	OCC1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1C)C(=O)C)C
InChI	1/C21H26N4O2/c1-12-19(14(3)27)13(2)22-20(12)21-23-17-5-4-16(10-18(17)24-21)25-8-6-15(11-26)7-9-25/h4-5,10,15,22,26H,6-9,11H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H26N4O2/c1-12-19(14(3)27)13(2)22-20(12)21-23-17-5-4-16(10-18(17)24-21)25-8-6-15(11-26)7-9-25/h4-5,10,15,22,26H,6-9,11H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:18,19,20,2,1,13,14,15,16,3,21,5,10,12,17,8,7,6,4,9,11,24,23,22,25,27,26/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s13s14;s5;s10;s12;s17;s6d11;s7s11;s9s10;s8s15s16;d12;s21;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s27;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-2.605,-2.5147,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-3.2028,-4.1594,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;6.5327,-2.5873,0;-3.5444,-5.0992,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3988,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-3.0976,-2.429,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;-2.7329,-4.3302,0;-3.6727,-3.9886,0;2.8483,.7865,0;4.7239,.7846,0;-3.2228,-5.4821,0;
Duplicates	CHEMBL5190582_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t0.sdf