CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198731_p0 (2541659)

Formula C₂₄H₂₅N₅O₂

MW 415.49

InChIKey BBQUSIVDWLMQKD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.8167

PSA 66.54

MR 128.222

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.51882

PM7_Total_Energy_ev -4804.47357

PM7_Electronic_Energy_ev -42426.73147

PM7_Dipole_Debye 4.77421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 424.64

PM7_COSMO_Volue_cubic_ang 508.72

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.6196293644812862

OPENEYE_Name ~{N}-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]phenyl]furan-2-carboxamide

SMILES c1ccc2c(c1)nc(n2C)CN3CCN(CC3)c4ccccc4NC(=O)c5ccco5

Canonical_SMILES O=C(c1ccco1)Nc1ccccc1N1CCN(CC1)Cc1nc2c(n1C)cccc2

InChI 1/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)

AuxInfo 1/1/N:23,1,4,2,3,5,6,9,7,8,10,21,22,19,20,11,24,12,15,13,14,16,17,18,25,29,26,28,27,30,31/E:(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;s5;d5;d6;d7s12;d8;d9s14;d10;;s16;;;s19;s20;;s17;s12d17;s13s17s23;s14s19s20;s21s22s24;s15s18;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;0,1.0058,0;10.546,1.3747,0;11.0511,.5116,0;8.7218,-4.5565,0;.868,-.4979,0;.868,1.5137,0;9.546,1.3746,0;10.5512,-.3604,0;9.4631,-3.8831,0;7.8549,-4.0581,0;1.736,-.0013,0;1.736,1.0058,0;9.046,.5025,0;9.5461,-.3694,0;9.0539,-2.969,0;3.2858,.5022,0;9.5513,-2.1014,0;6.7984,-.365,0;6.7983,1.3698,0;5.7933,-.3651,0;5.7932,1.3697,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;7.296,.5024,0;5.2858,.5023,0;9.0487,-1.2369,0;10.5513,-2.0984,0;8.0552,-3.078,0;-.4327,-.2506,0;-.4337,1.2545,0;10.7947,1.8084,0;11.5511,.5138,0;8.7756,-5.0536,0;.8677,-.9979,0;.868,2.0137,0;9.2953,1.8072,0;10.8037,-.792,0;9.9525,-3.9855,0;7.3991,-4.2637,0;7.2686,-.5351,0;6.7121,-.8575,0;6.7119,1.8623,0;7.2685,1.54,0;5.8812,-.8573,0;5.3242,-.5379,0;5.3241,1.5425,0;5.881,1.862,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;8.5487,-1.2384,0;

Duplicates CHEMBL5198731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.sdf

Formula	C₂₄H₂₅N₅O₂
MW	415.49
InChIKey	BBQUSIVDWLMQKD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.8167
PSA	66.54
MR	128.222
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.51882
PM7_Total_Energy_ev	-4804.47357
PM7_Electronic_Energy_ev	-42426.73147
PM7_Dipole_Debye	4.77421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	424.64
PM7_COSMO_Volue_cubic_ang	508.72
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.6196293644812862
OPENEYE_Name	~{N}-[2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]phenyl]furan-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2C)CN3CCN(CC3)c4ccccc4NC(=O)c5ccco5
Canonical_SMILES	O=C(c1ccco1)Nc1ccccc1N1CCN(CC1)Cc1nc2c(n1C)cccc2
InChI	1/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H25N5O2/c1-27-20-9-4-2-7-18(20)25-23(27)17-28-12-14-29(15-13-28)21-10-5-3-8-19(21)26-24(30)22-11-6-16-31-22/h2-11,16H,12-15,17H2,1H3,(H,26,30)
AuxInfo	1/1/N:23,1,4,2,3,5,6,9,7,8,10,21,22,19,20,11,24,12,15,13,14,16,17,18,25,29,26,28,27,30,31/E:(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;s5;d5;d6;d7s12;d8;d9s14;d10;;s16;;;s19;s20;;s17;s12d17;s13s17s23;s14s19s20;s21s22s24;s15s18;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;0,1.0058,0;10.546,1.3747,0;11.0511,.5116,0;8.7218,-4.5565,0;.868,-.4979,0;.868,1.5137,0;9.546,1.3746,0;10.5512,-.3604,0;9.4631,-3.8831,0;7.8549,-4.0581,0;1.736,-.0013,0;1.736,1.0058,0;9.046,.5025,0;9.5461,-.3694,0;9.0539,-2.969,0;3.2858,.5022,0;9.5513,-2.1014,0;6.7984,-.365,0;6.7983,1.3698,0;5.7933,-.3651,0;5.7932,1.3697,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;7.296,.5024,0;5.2858,.5023,0;9.0487,-1.2369,0;10.5513,-2.0984,0;8.0552,-3.078,0;-.4327,-.2506,0;-.4337,1.2545,0;10.7947,1.8084,0;11.5511,.5138,0;8.7756,-5.0536,0;.8677,-.9979,0;.868,2.0137,0;9.2953,1.8072,0;10.8037,-.792,0;9.9525,-3.9855,0;7.3991,-4.2637,0;7.2686,-.5351,0;6.7121,-.8575,0;6.7119,1.8623,0;7.2685,1.54,0;5.8812,-.8573,0;5.3242,-.5379,0;5.3241,1.5425,0;5.881,1.862,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;8.5487,-1.2384,0;
Duplicates	CHEMBL5198731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198731_p0.sdf