CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187671_p7_t0 (2529593)

Formula C₂₅H₂₇ClN₅O

MW 448.97

InChIKey PFZWRHWRSQPDPS-CJJCDWAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

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 1

XLogP3 0

XLogP 5.03

logP 5.3583

PSA 69.22

MR 138.71

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.01106

PM7_Total_Energy_ev -4920.86052

PM7_Electronic_Energy_ev -44124.70255

PM7_Dipole_Debye 36.28517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.601

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 453.71

PM7_COSMO_Volue_cubic_ang 535.05

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 10.601

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 8.118520206624126

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

SMILES c1cc(cc(c1)Cl)c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cccc(c1)Cl)C(=O)C)C

InChI 1/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h28,30H/q+1

InChI_3D 1S/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1

AuxInfo 1/1/N:23,24,25,1,2,5,4,3,21,22,19,20,6,7,16,18,8,14,13,12,11,10,9,15,17,32,28,27,26,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s8;s9;s7;s3d11;s4d7;d5s6;d9;d10;s15;s10;;;s19;s20;s16;s18;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s30;/rC:4.6879,-4.6749,0;4.9944,-3.7229,0;.868,.5079,0;;3.7047,-4.8836,0;3.3443,-3.1865,0;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.0279,-4.1405,0;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;-3.5895,-2.3404,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;2.0497,-4.3482,0;5.023,-5.046,0;5.4835,-3.6191,0;.868,1.0079,0;-.4337,.2487,0;3.5515,-5.3596,0;3.0109,-2.8139,0;.8677,-2.0037,0;-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;-3.5024,-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 CHEMBL5187671_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.sdf

Formula	C₂₅H₂₇ClN₅O
MW	448.97
InChIKey	PFZWRHWRSQPDPS-CJJCDWAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
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	1
XLogP3	0
XLogP	5.03
logP	5.3583
PSA	69.22
MR	138.71
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.01106
PM7_Total_Energy_ev	-4920.86052
PM7_Electronic_Energy_ev	-44124.70255
PM7_Dipole_Debye	36.28517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.601
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	453.71
PM7_COSMO_Volue_cubic_ang	535.05
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	10.601
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	8.118520206624126
OPENEYE_Name	1-[4-(3-chlorophenyl)-2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc(c1)Cl)c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1[nH]c(c(c1c1cccc(c1)Cl)C(=O)C)C
InChI	1/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h28,30H/q+1
InChI_3D	1S/C25H26ClN5O/c1-15-22(16(2)32)23(17-5-4-6-18(26)13-17)24(27-15)25-28-20-8-7-19(14-21(20)29-25)31-11-9-30(3)10-12-31/h4-8,13-14,27H,9-12H2,1-3H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,24,25,1,2,5,4,3,21,22,19,20,6,7,16,18,8,14,13,12,11,10,9,15,17,32,28,27,26,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s8;s9;s7;s3d11;s4d7;d5s6;d9;d10;s15;s10;;;s19;s20;s16;s18;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s30;/rC:4.6879,-4.6749,0;4.9944,-3.7229,0;.868,.5079,0;;3.7047,-4.8836,0;3.3443,-3.1865,0;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.0279,-4.1405,0;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;-3.5895,-2.3404,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.5257,-2.5885,0;2.0497,-4.3482,0;5.023,-5.046,0;5.4835,-3.6191,0;.868,1.0079,0;-.4337,.2487,0;3.5515,-5.3596,0;3.0109,-2.8139,0;.8677,-2.0037,0;-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;-3.5024,-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	CHEMBL5187671_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187671_p7_t0.sdf