CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185848_t1 (2527653)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey XRTJJGXKIHLHDI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.4327

PSA 64.78

MR 105.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.2284

PM7_Total_Energy_ev -3820.39072

PM7_Electronic_Energy_ev -30334.05029

PM7_Dipole_Debye 6.11199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.917

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 368.45

PM7_COSMO_Volue_cubic_ang 414.79

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 7.917

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 2.279997646200769

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

SMILES c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCCCC4

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cc(cc2)N1CCCCC1

InChI 1/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:18,19,20,13,14,15,2,1,16,17,3,5,10,12,8,7,6,4,9,11,23,22,21,24,25/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;s13;s14;s15;s5;s10;s12;s6s11;s7d11;s9s10;s8s16s17;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/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;-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.1037,2.4156,0;-2.7843,2.9726,0;-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;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;2.8483,1.7923,0;4.7241,-.7858,0;

Duplicates CHEMBL5185848_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	XRTJJGXKIHLHDI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.4327
PSA	64.78
MR	105.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.2284
PM7_Total_Energy_ev	-3820.39072
PM7_Electronic_Energy_ev	-30334.05029
PM7_Dipole_Debye	6.11199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.917
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	368.45
PM7_COSMO_Volue_cubic_ang	414.79
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	7.917
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	2.279997646200769
OPENEYE_Name	1-[2,4-dimethyl-5-[6-(1-piperidyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCCCC4
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cc(cc2)N1CCCCC1
InChI	1/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:18,19,20,13,14,15,2,1,16,17,3,5,10,12,8,7,6,4,9,11,23,22,21,24,25/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;s13;s14;s15;s5;s10;s12;s6s11;s7d11;s9s10;s8s16s17;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/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;-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.1037,2.4156,0;-2.7843,2.9726,0;-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;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;2.8483,1.7923,0;4.7241,-.7858,0;
Duplicates	CHEMBL5185848_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t1.sdf