CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190582_t1 (2532817)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey LAWMIFDIYQUOOQ-LQFNOIFHNA-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 -21.71645

PM7_Total_Energy_ev -4265.48565

PM7_Electronic_Energy_ev -34342.64797

PM7_Dipole_Debye 6.25793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 396.59

PM7_COSMO_Volue_cubic_ang 448.7

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 2.311775602011114

OPENEYE_Name 1-[5-[6-[4-(hydroxymethyl)-1-piperidyl]-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCC(CC4)CO

Canonical_SMILES OCC1CCN(CC1)c1ccc2c(c1)[nH]c(n2)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/h24H

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;s6s11;s7d11;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;s22;s24;s27;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;-2.6115,2.5034,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;-4.3343,2.1962,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;-5.3187,2.0206,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-2.0716,3.3899,0;-1.4284,3.3927,0;-2.7815,1.0332,0;-3.1039,1.5897,0;-.7076,2.9791,0;-.3833,2.4249,0;-1.4185,.62,0;-2.0605,.62,0;-2.7843,2.9726,0;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;-4.2465,1.7039,0;-4.4221,2.6884,0;2.8483,1.7923,0;4.7241,-.7858,0;-5.4888,1.5504,0;

Duplicates CHEMBL5190582_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	LAWMIFDIYQUOOQ-LQFNOIFHNA-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	-21.71645
PM7_Total_Energy_ev	-4265.48565
PM7_Electronic_Energy_ev	-34342.64797
PM7_Dipole_Debye	6.25793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	396.59
PM7_COSMO_Volue_cubic_ang	448.7
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	2.311775602011114
OPENEYE_Name	1-[5-[6-[4-(hydroxymethyl)-1-piperidyl]-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCC(CC4)CO
Canonical_SMILES	OCC1CCN(CC1)c1ccc2c(c1)[nH]c(n2)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/h24H
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;s6s11;s7d11;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;s22;s24;s27;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;-2.6115,2.5034,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;-4.3343,2.1962,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;-5.3187,2.0206,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-2.0716,3.3899,0;-1.4284,3.3927,0;-2.7815,1.0332,0;-3.1039,1.5897,0;-.7076,2.9791,0;-.3833,2.4249,0;-1.4185,.62,0;-2.0605,.62,0;-2.7843,2.9726,0;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;-4.2465,1.7039,0;-4.4221,2.6884,0;2.8483,1.7923,0;4.7241,-.7858,0;-5.4888,1.5504,0;
Duplicates	CHEMBL5190582_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190582_t1.sdf