CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192745_p7 (2535172)

Formula C₂₆H₂₉N₄O

MW 413.54

InChIKey IPBSBUQDPNMEBC-BCVOUJAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.8268

PSA 45.47

MR 134.107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.08718

PM7_Total_Energy_ev -4617.80894

PM7_Electronic_Energy_ev -41558.42213

PM7_Dipole_Debye 10.18823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.577

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 441.91

PM7_COSMO_Volue_cubic_ang 523.8

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 10.577

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -7.165

PM7_Electronigativity_ev 7.165

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 7.523040005861665

OPENEYE_Name 3-[2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCn4c5ccccc5[nH]c4=O

Canonical_SMILES O=c1[nH]c2c(n1CCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)cccc2

InChI 1/C26H28N4O/c31-26-27-23-13-7-8-14-24(23)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,27,31)/p+1/fC26H29N4O/h27,29H/q+1

InChI_3D 1S/C26H28N4O/c31-26-27-23-13-7-8-14-24(23)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,27,31)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,25,22,23,24,15,16,17,18,26,19,27,29,30,28,31/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(18,19)(21,22)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s20;s21;;s24;s15s16;s17s19;s18s19s24;s20s21s25;s22s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:8.9204,-8.9947,0;3.7409,-10.2008,0;8.0396,-9.4684,0;8.9563,-7.9954,0;3.2672,-9.32,0;4.7403,-10.2367,0;;0,-1.0058,0;7.1862,-8.9374,0;8.1028,-7.4643,0;3.7983,-8.4666,0;5.2714,-9.3832,0;.868,.5079,0;.868,-1.5037,0;7.2135,-7.9326,0;4.8031,-8.4939,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.5994,-4.3769,0;2.9495,-4.9129,0;4.91,-5.3328,0;3.26,-5.8688,0;3.0028,-2.2695,0;3.3117,-3.2205,0;5.7276,-7.008,0;2.6938,.311,0;2.6938,-1.3184,0;3.6207,-4.1716,0;4.2418,-6.0835,0;4.2858,-.5035,0;9.3449,-9.2589,0;3.4768,-10.6253,0;8.0239,-9.9682,0;9.3977,-7.7604,0;2.7675,-9.3043,0;4.9752,-10.6781,0;-.4337,.2487,0;-.4327,-1.2564,0;6.7459,-9.1742,0;8.1208,-6.9646,0;3.5614,-8.0263,0;5.771,-9.4012,0;.868,1.0079,0;.8677,-2.0037,0;4.616,-3.8771,0;5.0945,-4.3068,0;2.5078,-5.1472,0;2.6424,-4.5183,0;5.351,-5.0972,0;5.2193,-5.7256,0;3.2406,-6.3684,0;2.7648,-5.9374,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;5.9918,-6.5835,0;2.8483,.7865,0;4.0536,-6.5467,0;

Duplicates CHEMBL5192745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.sdf

Formula	C₂₆H₂₉N₄O
MW	413.54
InChIKey	IPBSBUQDPNMEBC-BCVOUJAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.8268
PSA	45.47
MR	134.107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.08718
PM7_Total_Energy_ev	-4617.80894
PM7_Electronic_Energy_ev	-41558.42213
PM7_Dipole_Debye	10.18823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.577
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	441.91
PM7_COSMO_Volue_cubic_ang	523.8
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	10.577
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-7.165
PM7_Electronigativity_ev	7.165
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	7.523040005861665
OPENEYE_Name	3-[2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCn4c5ccccc5[nH]c4=O
Canonical_SMILES	O=c1[nH]c2c(n1CCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)cccc2
InChI	1/C26H28N4O/c31-26-27-23-13-7-8-14-24(23)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,27,31)/p+1/fC26H29N4O/h27,29H/q+1
InChI_3D	1S/C26H28N4O/c31-26-27-23-13-7-8-14-24(23)30(26)20-17-28-15-18-29(19-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,27,31)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21,25,22,23,24,15,16,17,18,26,19,27,29,30,28,31/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(18,19)(21,22)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s20;s21;;s24;s15s16;s17s19;s18s19s24;s20s21s25;s22s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:8.9204,-8.9947,0;3.7409,-10.2008,0;8.0396,-9.4684,0;8.9563,-7.9954,0;3.2672,-9.32,0;4.7403,-10.2367,0;;0,-1.0058,0;7.1862,-8.9374,0;8.1028,-7.4643,0;3.7983,-8.4666,0;5.2714,-9.3832,0;.868,.5079,0;.868,-1.5037,0;7.2135,-7.9326,0;4.8031,-8.4939,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.5994,-4.3769,0;2.9495,-4.9129,0;4.91,-5.3328,0;3.26,-5.8688,0;3.0028,-2.2695,0;3.3117,-3.2205,0;5.7276,-7.008,0;2.6938,.311,0;2.6938,-1.3184,0;3.6207,-4.1716,0;4.2418,-6.0835,0;4.2858,-.5035,0;9.3449,-9.2589,0;3.4768,-10.6253,0;8.0239,-9.9682,0;9.3977,-7.7604,0;2.7675,-9.3043,0;4.9752,-10.6781,0;-.4337,.2487,0;-.4327,-1.2564,0;6.7459,-9.1742,0;8.1208,-6.9646,0;3.5614,-8.0263,0;5.771,-9.4012,0;.868,1.0079,0;.8677,-2.0037,0;4.616,-3.8771,0;5.0945,-4.3068,0;2.5078,-5.1472,0;2.6424,-4.5183,0;5.351,-5.0972,0;5.2193,-5.7256,0;3.2406,-6.3684,0;2.7648,-5.9374,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;5.9918,-6.5835,0;2.8483,.7865,0;4.0536,-6.5467,0;
Duplicates	CHEMBL5192745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p7.sdf