CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195195_p7_t0 (2537880)

Formula C₂₇H₃₂N₅O₂

MW 458.58

InChIKey DVPGRHCKXXGPSR-JBUYMDGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

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 4.67

logP 5.1036

PSA 78.45

MR 144.999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.49519

PM7_Total_Energy_ev -5262.36168

PM7_Electronic_Energy_ev -48825.25396

PM7_Dipole_Debye 36.17089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 484.08

PM7_COSMO_Volue_cubic_ang 564.44

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -7.1975

PM7_Electronigativity_ev 7.1975

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 8.030383855216245

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

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

Canonical_SMILES CCOc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)ccc(c2)N1CC[NH+](CC1)C

InChI 1/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1/fC27H32N5O2/h29,31H/q+1

InChI_3D 1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1

AuxInfo 1/1/N:25,23,24,26,27,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,12,11,10,9,15,17,30,29,28,32,31,33,34/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s7;s3d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s25;s11d17;s12s17;s15s16;s13s19s20;s21s22s26;d18;s14s27;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;s27;s27;s29;s30;s32;/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;4.7283,-7.3277,0;-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;5.1005,-6.9938,0;4.3562,-7.6617,0;5.0623,-7.6998,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;3.6883,-6.9174,0;4.4326,-6.2495,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;

Duplicates CHEMBL5195195_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.sdf

Formula	C₂₇H₃₂N₅O₂
MW	458.58
InChIKey	DVPGRHCKXXGPSR-JBUYMDGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
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	4.67
logP	5.1036
PSA	78.45
MR	144.999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.49519
PM7_Total_Energy_ev	-5262.36168
PM7_Electronic_Energy_ev	-48825.25396
PM7_Dipole_Debye	36.17089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	484.08
PM7_COSMO_Volue_cubic_ang	564.44
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-7.1975
PM7_Electronigativity_ev	7.1975
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	8.030383855216245
OPENEYE_Name	1-[4-(4-ethoxyphenyl)-2-methyl-5-[5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(ccc1c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CC[NH+](CC5)C)C)C(=O)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1c([nH]c(c1C(=O)C)C)c1nc2c([nH]1)ccc(c2)N1CC[NH+](CC1)C
InChI	1/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1/fC27H32N5O2/h29,31H/q+1
InChI_3D	1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)/p+1
AuxInfo	1/1/N:25,23,24,26,27,1,2,4,5,6,3,21,22,19,20,7,16,18,8,13,14,12,11,10,9,15,17,30,29,28,32,31,33,34/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s8;s9;s7;s3d11;s4d7;s5d6;d9;d10;s15;s10;;;s19;s20;s16;s18;;;s25;s11d17;s12s17;s15s16;s13s19s20;s21s22s26;d18;s14s27;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;s27;s27;s29;s30;s32;/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;4.7283,-7.3277,0;-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;5.1005,-6.9938,0;4.3562,-7.6617,0;5.0623,-7.6998,0;-3.5024,-1.848,0;-3.6766,-2.8327,0;-4.0819,-2.2533,0;3.6883,-6.9174,0;4.4326,-6.2495,0;2.8483,.7865,0;4.7162,.783,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5195195_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195195_p7_t0.sdf