CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185813_p7 (2527615)

Formula C₂₃H₃₁N₄

MW 363.52

InChIKey UOJLOQLRRSDLQG-XMDRITSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.7699

PSA 34.29

MR 119.062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.43414

PM7_Total_Energy_ev -3981.6861

PM7_Electronic_Energy_ev -38077.21455

PM7_Dipole_Debye 9.57625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.155

PM7_LUMO_Energy_ev -2.937

PM7_COSMO_Area_square_ang 379.72

PM7_COSMO_Volue_cubic_ang 480.63

PM7_Electron_Affinity_ev 2.937

PM7_Ionization_Energy_ev 11.155

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -7.046

PM7_Electronigativity_ev 7.046

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 6.041143343879289

OPENEYE_Name 1-benzyl-5-ethyl-~{N}-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-amine

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2NCC[NH+]4CCCCC4)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCC[NH+]1CCCCC1

InChI 1/C23H30N4/c1-2-19-11-12-22-21(17-19)25-23(24-13-16-26-14-7-4-8-15-26)27(22)18-20-9-5-3-6-10-20/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H,24,25)/p+1/fC23H31N4/h24,26H/q+1

InChI_3D 1S/C23H30N4/c1-2-19-11-12-22-21(17-19)25-23(24-13-16-26-14-7-4-8-15-26)27(22)18-20-9-5-3-6-10-20/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H,24,25)/p+1

AuxInfo 1/1/N:19,20,1,14,2,3,15,16,4,5,6,7,23,17,18,22,8,21,10,9,11,12,13,27,24,26,25/E:(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s14;s14;s15;s16;;s10s19;s9;;s22;s11d13;s12s13s21;s17s18s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s26;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;8.0515,-4.4348,0;7.8787,-3.4498,0;7.2886,-5.0814,0;6.9335,-3.1079,0;6.3434,-4.7395,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;6.161,-3.751,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;8.3028,-4.8671,0;8.5212,-4.2633,0;8.3787,-3.4498,0;7.965,-2.9573,0;7.0399,-5.5151,0;7.6729,-5.4012,0;7.1834,-2.6749,0;6.5511,-2.7858,0;5.8434,-4.7425,0;6.2585,-5.2322,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;4.8529,-2.4856,0;5.7189,-1.9855,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;5.6918,-3.9239,0;

Duplicates CHEMBL5185813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.sdf

Formula	C₂₃H₃₁N₄
MW	363.52
InChIKey	UOJLOQLRRSDLQG-XMDRITSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.7699
PSA	34.29
MR	119.062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.43414
PM7_Total_Energy_ev	-3981.6861
PM7_Electronic_Energy_ev	-38077.21455
PM7_Dipole_Debye	9.57625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.155
PM7_LUMO_Energy_ev	-2.937
PM7_COSMO_Area_square_ang	379.72
PM7_COSMO_Volue_cubic_ang	480.63
PM7_Electron_Affinity_ev	2.937
PM7_Ionization_Energy_ev	11.155
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-7.046
PM7_Electronigativity_ev	7.046
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	6.041143343879289
OPENEYE_Name	1-benzyl-5-ethyl-~{N}-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-amine
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2NCC[NH+]4CCCCC4)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)NCC[NH+]1CCCCC1
InChI	1/C23H30N4/c1-2-19-11-12-22-21(17-19)25-23(24-13-16-26-14-7-4-8-15-26)27(22)18-20-9-5-3-6-10-20/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H,24,25)/p+1/fC23H31N4/h24,26H/q+1
InChI_3D	1S/C23H30N4/c1-2-19-11-12-22-21(17-19)25-23(24-13-16-26-14-7-4-8-15-26)27(22)18-20-9-5-3-6-10-20/h3,5-6,9-12,17H,2,4,7-8,13-16,18H2,1H3,(H,24,25)/p+1
AuxInfo	1/1/N:19,20,1,14,2,3,15,16,4,5,6,7,23,17,18,22,8,21,10,9,11,12,13,27,24,26,25/E:(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s14;s14;s15;s16;;s10s19;s9;;s22;s11d13;s12s13s21;s17s18s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s26;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;8.0515,-4.4348,0;7.8787,-3.4498,0;7.2886,-5.0814,0;6.9335,-3.1079,0;6.3434,-4.7395,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;5.2859,-2.2355,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;6.161,-3.751,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;8.3028,-4.8671,0;8.5212,-4.2633,0;8.3787,-3.4498,0;7.965,-2.9573,0;7.0399,-5.5151,0;7.6729,-5.4012,0;7.1834,-2.6749,0;6.5511,-2.7858,0;5.8434,-4.7425,0;6.2585,-5.2322,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;4.8529,-2.4856,0;5.7189,-1.9855,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.5358,-.0705,0;5.6918,-3.9239,0;
Duplicates	CHEMBL5185813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185813_p7.sdf