CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193276_p0_t1 (2535758)

Formula C₂₂H₂₈N₅O

MW 378.5

InChIKey DOPJMIXXCMACLR-CRNYRXSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.9153

PSA 69.22

MR 120.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.85572

PM7_Total_Energy_ev -4297.9794

PM7_Electronic_Energy_ev -36826.39312

PM7_Dipole_Debye 35.44618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 409.49

PM7_COSMO_Volue_cubic_ang 475.68

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.443

PM7_Global_Hardness_ev 3.2215

PM7_Global_Softness_ev 0.3104144032283098

PM7_Chemical_Potential_ev -7.2985

PM7_Electronigativity_ev 7.2985

PM7_Back_Donation_Energy_ev -0.805375

PM7_Electrophilicity_ev 8.267593085519168

OPENEYE_Name 1-[4-cyclopropyl-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-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)C4CC4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1C1CC1)C(=O)C)C

InChI 1/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1/fC22H28N5O/h25-26H/q+1

InChI_3D 1S/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1

AuxInfo 1/1/N:20,21,22,13,14,2,1,17,18,15,16,3,10,12,19,8,6,7,4,5,9,11,25,23,24,27,26,28/E:(4,5)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1;s3d6;s2d3;d5;d4;s9;s4;;s13;;;s15;s16;s5s13s14;s10;s12;;s6d11;s7s11;s9s10;s8s15s16;s17s18s22;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5023,0;5.827,.004,0;3.2858,.5022,0;7.2438,2.0327,0;5.4502,2.7342,0;4.6022,3.2642,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;4.566,2.263,0;6.6372,-.5823,0;8.1574,1.6261,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8772,-.3098,0;-.8675,1.5033,0;-2.6113,2.5033,0;7.1392,3.0272,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7846,3.1058,0;5.7582,2.3404,0;4.1132,3.3686,0;4.7897,3.7277,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;4.0709,2.1936,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;7.9541,1.1693,0;8.3607,2.0829,0;8.6143,1.4228,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7241,-.7858,0;-2.7828,2.973,0;

Duplicates CHEMBL5193276_p0_t1;CHEMBL5193276_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.sdf

Formula	C₂₂H₂₈N₅O
MW	378.5
InChIKey	DOPJMIXXCMACLR-CRNYRXSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.9153
PSA	69.22
MR	120.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.85572
PM7_Total_Energy_ev	-4297.9794
PM7_Electronic_Energy_ev	-36826.39312
PM7_Dipole_Debye	35.44618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	409.49
PM7_COSMO_Volue_cubic_ang	475.68
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.443
PM7_Global_Hardness_ev	3.2215
PM7_Global_Softness_ev	0.3104144032283098
PM7_Chemical_Potential_ev	-7.2985
PM7_Electronigativity_ev	7.2985
PM7_Back_Donation_Energy_ev	-0.805375
PM7_Electrophilicity_ev	8.267593085519168
OPENEYE_Name	1-[4-cyclopropyl-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-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)C4CC4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1C1CC1)C(=O)C)C
InChI	1/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1/fC22H28N5O/h25-26H/q+1
InChI_3D	1S/C22H27N5O/c1-13-19(14(2)28)20(15-4-5-15)21(23-13)22-24-17-7-6-16(12-18(17)25-22)27-10-8-26(3)9-11-27/h6-7,12,15,23H,4-5,8-11H2,1-3H3,(H,24,25)/p+1
AuxInfo	1/1/N:20,21,22,13,14,2,1,17,18,15,16,3,10,12,19,8,6,7,4,5,9,11,25,23,24,27,26,28/E:(4,5)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1;s3d6;s2d3;d5;d4;s9;s4;;s13;;;s15;s16;s5s13s14;s10;s12;;s6d11;s7s11;s9s10;s8s15s16;s17s18s22;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5023,0;5.827,.004,0;3.2858,.5022,0;7.2438,2.0327,0;5.4502,2.7342,0;4.6022,3.2642,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;4.566,2.263,0;6.6372,-.5823,0;8.1574,1.6261,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8772,-.3098,0;-.8675,1.5033,0;-2.6113,2.5033,0;7.1392,3.0272,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.7846,3.1058,0;5.7582,2.3404,0;4.1132,3.3686,0;4.7897,3.7277,0;-1.4074,.6169,0;-2.0506,.6141,0;-.6975,2.9735,0;-.3751,2.417,0;-2.7713,1.0277,0;-3.0955,1.5819,0;-2.0606,3.3866,0;-1.4185,3.3866,0;4.0709,2.1936,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;7.9541,1.1693,0;8.3607,2.0829,0;8.6143,1.4228,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7241,-.7858,0;-2.7828,2.973,0;
Duplicates	CHEMBL5193276_p0_t1;CHEMBL5193276_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193276_p0_t1.sdf