CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190064_p7_t0 (2532239)

Formula C₂₆H₃₀N₅OS

MW 460.62

InChIKey JFOCZCKPWBKJIS-SPRWUMCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

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

logP 5.4268

PSA 94.52

MR 145.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.51027

PM7_Total_Energy_ev -4994.14276

PM7_Electronic_Energy_ev -46135.75597

PM7_Dipole_Debye 35.8432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 474.06

PM7_COSMO_Volue_cubic_ang 556.7

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 6.014

PM7_Global_Hardness_ev 3.007

PM7_Global_Softness_ev 0.3325573661456601

PM7_Chemical_Potential_ev -6.998

PM7_Electronigativity_ev 6.998

PM7_Back_Donation_Energy_ev -0.75175

PM7_Electrophilicity_ev 8.143000332557365

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

SMILES c1cc(ccc1c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)SC

Canonical_SMILES CSc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)ccc(c2)N1CC[NH+](CC1)C

InChI 1/C26H29N5OS/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1/fC26H30N5OS/h28,30H/q+1

InChI_3D 1S/C26H29N5OS/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1

AuxInfo 1/1/N:23,24,25,26,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,12,11,10,9,15,17,29,28,27,31,30,32,33/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s7;s3d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s31;/rC:4.9977,-3.72,0;3.3485,-3.1811,0;.868,.5079,0;;4.6854,-4.6755,0;3.0363,-4.1366,0;.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;3.7032,-4.8887,0;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;4.0604,-6.5835,0;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;3.3926,-5.8392,0;5.4868,-3.6162,0;3.0151,-2.8085,0;.868,1.0079,0;-.4337,.2487,0;5.0205,-5.0467,0;2.5467,-4.2383,0;.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;4.4326,-6.2495,0;3.6883,-6.9174,0;4.3944,-6.9556,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;

Duplicates CHEMBL5190064_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.sdf

Formula	C₂₆H₃₀N₅OS
MW	460.62
InChIKey	JFOCZCKPWBKJIS-SPRWUMCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
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
logP	5.4268
PSA	94.52
MR	145.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.51027
PM7_Total_Energy_ev	-4994.14276
PM7_Electronic_Energy_ev	-46135.75597
PM7_Dipole_Debye	35.8432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	474.06
PM7_COSMO_Volue_cubic_ang	556.7
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	6.014
PM7_Global_Hardness_ev	3.007
PM7_Global_Softness_ev	0.3325573661456601
PM7_Chemical_Potential_ev	-6.998
PM7_Electronigativity_ev	6.998
PM7_Back_Donation_Energy_ev	-0.75175
PM7_Electrophilicity_ev	8.143000332557365
OPENEYE_Name	1-[2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-4-(4-methylsulfanylphenyl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(ccc1c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)SC
Canonical_SMILES	CSc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)ccc(c2)N1CC[NH+](CC1)C
InChI	1/C26H29N5OS/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1/fC26H30N5OS/h28,30H/q+1
InChI_3D	1S/C26H29N5OS/c1-16-23(17(2)32)24(18-5-8-20(33-4)9-6-18)25(27-16)26-28-21-10-7-19(15-22(21)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,24,25,26,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,12,11,10,9,15,17,29,28,27,31,30,32,33/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s7;s3d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s11d17;s12s17;s15s16;s13s19s20;s21s22s25;d18;s14s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s31;/rC:4.9977,-3.72,0;3.3485,-3.1811,0;.868,.5079,0;;4.6854,-4.6755,0;3.0363,-4.1366,0;.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;3.7032,-4.8887,0;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;4.0604,-6.5835,0;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;3.3926,-5.8392,0;5.4868,-3.6162,0;3.0151,-2.8085,0;.868,1.0079,0;-.4337,.2487,0;5.0205,-5.0467,0;2.5467,-4.2383,0;.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;4.4326,-6.2495,0;3.6883,-6.9174,0;4.3944,-6.9556,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5190064_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190064_p7_t0.sdf