CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195019_p7_t0 (2537685)

Formula C₂₃H₂₈N₇O

MW 418.52

InChIKey RWHIEFHJMQOKMA-RTXQJCFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4384

PSA 87.04

MR 130.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.44102

PM7_Total_Energy_ev -4793.22222

PM7_Electronic_Energy_ev -42569.15978

PM7_Dipole_Debye 33.94566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 441.49

PM7_COSMO_Volue_cubic_ang 510

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 6.424

PM7_Global_Hardness_ev 3.212

PM7_Global_Softness_ev 0.31133250311332505

PM7_Chemical_Potential_ev -7.176

PM7_Electronigativity_ev 7.176

PM7_Back_Donation_Energy_ev -0.803

PM7_Electrophilicity_ev 8.016029887920299

OPENEYE_Name 1-[2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cnn(c1)C)C(=O)C)C

InChI 1/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/p+1/fC23H28N7O/h26,28H/q+1

InChI_3D 1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/p+1

AuxInfo 1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,10,9,8,7,12,14,24,27,26,25,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s3;s1d9;s2d3;d7;d8;s12;s8;;;s16;s17;s13;s15;;;d4;s9d14;s10s14;s12s13;s5s22s24;s11s16s17;s18s19s23;d15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s30;/rC:.868,.5079,0;;.868,-1.5037,0;5.1459,-3.0755,0;3.6079,-2.5739,0;4.5605,-2.2648,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;6.6365,.5828,0;7.546,-1.1888,0;2.7951,-4.1619,0;-3.5895,-2.3404,0;4.5604,-3.8866,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;3.6052,-3.5755,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6459,-3.0755,0;3.2039,-2.2794,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;3.0883,-4.5669,0;2.5019,-3.7568,0;2.3901,-4.455,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;

Duplicates CHEMBL5195019_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.sdf

Formula	C₂₃H₂₈N₇O
MW	418.52
InChIKey	RWHIEFHJMQOKMA-RTXQJCFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4384
PSA	87.04
MR	130.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.44102
PM7_Total_Energy_ev	-4793.22222
PM7_Electronic_Energy_ev	-42569.15978
PM7_Dipole_Debye	33.94566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	441.49
PM7_COSMO_Volue_cubic_ang	510
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	6.424
PM7_Global_Hardness_ev	3.212
PM7_Global_Softness_ev	0.31133250311332505
PM7_Chemical_Potential_ev	-7.176
PM7_Electronigativity_ev	7.176
PM7_Back_Donation_Energy_ev	-0.803
PM7_Electrophilicity_ev	8.016029887920299
OPENEYE_Name	1-[2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)c4cnn(c4)C)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cnn(c1)C)C(=O)C)C
InChI	1/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/p+1/fC23H28N7O/h26,28H/q+1
InChI_3D	1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)/p+1
AuxInfo	1/1/N:20,21,23,22,2,1,18,19,16,17,3,4,5,13,15,6,11,10,9,8,7,12,14,24,27,26,25,30,28,29,31/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4d5;s6;s7;s3;s1d9;s2d3;d7;d8;s12;s8;;;s16;s17;s13;s15;;;d4;s9d14;s10s14;s12s13;s5s22s24;s11s16s17;s18s19s23;d15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s30;/rC:.868,.5079,0;;.868,-1.5037,0;5.1459,-3.0755,0;3.6079,-2.5739,0;4.5605,-2.2648,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;6.6365,.5828,0;7.546,-1.1888,0;2.7951,-4.1619,0;-3.5895,-2.3404,0;4.5604,-3.8866,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;3.6052,-3.5755,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.6459,-3.0755,0;3.2039,-2.2794,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;3.0883,-4.5669,0;2.5019,-3.7568,0;2.3901,-4.455,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5195019_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195019_p7_t0.sdf