CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194411_p0_t1 (2537021)

Formula C₂₆H₃₀N₅O₂

MW 444.56

InChIKey AEOJLEMCDFKAEJ-DWTQDYQBNA-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 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.7135

PSA 78.45

MR 140.192

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.64119

PM7_Total_Energy_ev -5112.17123

PM7_Electronic_Energy_ev -47728.23

PM7_Dipole_Debye 35.85122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.263

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 456.38

PM7_COSMO_Volue_cubic_ang 542.81

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 10.263

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -7.14

PM7_Electronigativity_ev 7.14

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 8.161959654178675

OPENEYE_Name 1-[4-(2-methoxyphenyl)-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)OC

Canonical_SMILES COc1ccccc1c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C

InChI 1/C26H29N5O2/c1-16-23(17(2)32)24(19-7-5-6-8-22(19)33-4)25(27-16)26-28-20-10-9-18(15-21(20)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1/fC26H30N5O2/h29-30H/q+1

InChI_3D 1S/C26H29N5O2/c1-16-23(17(2)32)24(19-7-5-6-8-22(19)33-4)25(27-16)26-28-20-10-9-18(15-21(20)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:23,24,25,26,1,2,3,6,5,4,21,22,19,20,7,16,18,13,8,11,12,14,10,9,15,17,29,27,28,31,30,32,33/E:(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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: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;6.6459,-3.2608,0;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;7.019,-2.928,0;6.2728,-3.5937,0;6.9788,-3.6339,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;

Duplicates CHEMBL5194411_p0_t1;CHEMBL5194411_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.sdf

Formula	C₂₆H₃₀N₅O₂
MW	444.56
InChIKey	AEOJLEMCDFKAEJ-DWTQDYQBNA-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	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.7135
PSA	78.45
MR	140.192
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.64119
PM7_Total_Energy_ev	-5112.17123
PM7_Electronic_Energy_ev	-47728.23
PM7_Dipole_Debye	35.85122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.263
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	456.38
PM7_COSMO_Volue_cubic_ang	542.81
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	10.263
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-7.14
PM7_Electronigativity_ev	7.14
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	8.161959654178675
OPENEYE_Name	1-[4-(2-methoxyphenyl)-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)OC
Canonical_SMILES	COc1ccccc1c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)cc(cc2)N1CC[NH+](CC1)C
InChI	1/C26H29N5O2/c1-16-23(17(2)32)24(19-7-5-6-8-22(19)33-4)25(27-16)26-28-20-10-9-18(15-21(20)29-26)31-13-11-30(3)12-14-31/h5-10,15,27H,11-14H2,1-4H3,(H,28,29)/p+1/fC26H30N5O2/h29-30H/q+1
InChI_3D	1S/C26H29N5O2/c1-16-23(17(2)32)24(19-7-5-6-8-22(19)33-4)25(27-16)26-28-20-10-9-18(15-21(20)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:23,24,25,26,1,2,3,6,5,4,21,22,19,20,7,16,18,13,8,11,12,14,10,9,15,17,29,27,28,31,30,32,33/E:(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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: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;6.6459,-3.2608,0;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;7.019,-2.928,0;6.2728,-3.5937,0;6.9788,-3.6339,0;2.8483,1.7923,0;4.7162,1.7888,0;-2.7828,2.973,0;
Duplicates	CHEMBL5194411_p0_t1;CHEMBL5194411_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194411_p0_t1.sdf