CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185316_p0_t1 (2527088)

Formula C₂₅H₂₇ClN₅O

MW 448.97

InChIKey AEKKRCRGSWYVDB-GCIZVLRGNA-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 200.7837

PM7_Total_Energy_ev -4920.87711

PM7_Electronic_Energy_ev -44720.01199

PM7_Dipole_Debye 36.55044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev -4.063

PM7_COSMO_Area_square_ang 446.85

PM7_COSMO_Volue_cubic_ang 532.28

PM7_Electron_Affinity_ev 4.063

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -7.252

PM7_Electronigativity_ev 7.252

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 8.245767325180307

OPENEYE_Name 1-[4-(2-chlorophenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1ccc(c(c1)c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1c1ccccc1Cl)C(=O)C)C

InChI 1/C25H26ClN5O/c1-15-22(16(2)32)23(18-6-4-5-7-19(18)26)24(27-15)25-28-20-9-8-17(14-21(20)29-25)31-12-10-30(3)11-13-31/h4-9,14,27H,10-13H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h29-30H/q+1

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

AuxInfo 1/1/N:23,24,25,1,2,3,6,5,4,21,22,19,20,7,16,18,13,8,14,11,12,10,9,15,17,32,28,26,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s8;s9;s4;s7d11;s5d7;d6s8;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:3.0327,-3.1269,0;3.6963,-3.8751,0;3.3434,-2.1763,0;.868,-.4979,0;;4.6805,-3.6706,0;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0011,-2.718,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;6.6365,1.5886,0;7.546,-.183,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;5.9802,-2.5146,0;2.5432,-3.2286,0;3.5389,-4.3497,0;3.01,-1.8037,0;.8677,-.9979,0;-.4327,-.2506,0;5.0122,-4.0447,0;.868,2.0137,0;-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;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;7.7487,-.6401,0;7.3433,.274,0;8.0031,.0196,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5185316_p0_t1;CHEMBL5185316_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.sdf

Formula	C₂₅H₂₇ClN₅O
MW	448.97
InChIKey	AEKKRCRGSWYVDB-GCIZVLRGNA-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	200.7837
PM7_Total_Energy_ev	-4920.87711
PM7_Electronic_Energy_ev	-44720.01199
PM7_Dipole_Debye	36.55044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	-4.063
PM7_COSMO_Area_square_ang	446.85
PM7_COSMO_Volue_cubic_ang	532.28
PM7_Electron_Affinity_ev	4.063
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-7.252
PM7_Electronigativity_ev	7.252
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	8.245767325180307
OPENEYE_Name	1-[4-(2-chlorophenyl)-2-methyl-5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1ccc(c(c1)c2c(c([nH]c2c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1[nH]c(c(c1c1ccccc1Cl)C(=O)C)C
InChI	1/C25H26ClN5O/c1-15-22(16(2)32)23(18-6-4-5-7-19(18)26)24(27-15)25-28-20-9-8-17(14-21(20)29-25)31-12-10-30(3)11-13-31/h4-9,14,27H,10-13H2,1-3H3,(H,28,29)/p+1/fC25H27ClN5O/h29-30H/q+1
InChI_3D	1S/C25H26ClN5O/c1-15-22(16(2)32)23(18-6-4-5-7-19(18)26)24(27-15)25-28-20-9-8-17(14-21(20)29-25)31-12-10-30(3)11-13-31/h4-9,14,27H,10-13H2,1-3H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,24,25,1,2,3,6,5,4,21,22,19,20,7,16,18,13,8,14,11,12,10,9,15,17,32,28,26,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s8;s9;s4;s7d11;s5d7;d6s8;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:3.0327,-3.1269,0;3.6963,-3.8751,0;3.3434,-2.1763,0;.868,-.4979,0;;4.6805,-3.6706,0;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0011,-2.718,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9984,0;-.8676,2.5033,0;-2.6025,1.4984,0;-1.7395,3.0033,0;6.6365,1.5886,0;7.546,-.183,0;-4.3332,2.1911,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8713,1.3134,0;-.8675,1.5033,0;-2.6113,2.5033,0;6.5257,-1.5827,0;5.9802,-2.5146,0;2.5432,-3.2286,0;3.5389,-4.3497,0;3.01,-1.8037,0;.8677,-.9979,0;-.4327,-.2506,0;5.0122,-4.0447,0;.868,2.0137,0;-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;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;7.7487,-.6401,0;7.3433,.274,0;8.0031,.0196,0;-4.244,1.6991,0;-4.4224,2.6831,0;-4.8252,2.1019,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5185316_p0_t1;CHEMBL5185316_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185316_p0_t1.sdf