CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192745_p0 (2535171)

Formula C₂₆H₂₈N₄O

MW 412.53

InChIKey IPBSBUQDPNMEBC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.6126

PSA 44.27

MR 133.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.86127

PM7_Total_Energy_ev -4610.30985

PM7_Electronic_Energy_ev -41138.67476

PM7_Dipole_Debye 2.96206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 439.38

PM7_COSMO_Volue_cubic_ang 519.82

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.3920384432842905

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCn4c5ccccc5[nH]c4=O

Canonical_SMILES O=c1[nH]c2c(n1CCN1CCN(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)/f/h27H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.9444,-11.3242,0;1.2061,-8.9097,0;4.9656,-11.1191,0;6.6157,-10.5831,0;1.4112,-7.9309,0;1.9473,-9.581,0;;0,-1.0058,0;4.655,-10.1631,0;6.3051,-9.627,0;2.3672,-7.6203,0;2.9033,-9.2705,0;.868,.5079,0;.868,-1.5037,0;5.3232,-9.4122,0;3.1181,-8.2885,0;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;4.7825,-7.7478,0;2.6938,.311,0;2.6938,-1.3184,0;3.6207,-4.1716,0;4.2418,-6.0835,0;4.2858,-.5035,0;6.0988,-11.7998,0;.7306,-9.0642,0;4.6315,-11.4912,0;7.1046,-10.6877,0;1.0392,-7.5969,0;1.8426,-10.0699,0;-.4337,.2487,0;-.4327,-1.2564,0;4.1656,-10.0606,0;6.6408,-9.2565,0;2.4698,-7.131,0;3.2739,-9.6061,0;.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;5.258,-7.5933,0;2.8483,.7865,0;

Duplicates CHEMBL5192745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.sdf

Formula	C₂₆H₂₈N₄O
MW	412.53
InChIKey	IPBSBUQDPNMEBC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.6126
PSA	44.27
MR	133.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.86127
PM7_Total_Energy_ev	-4610.30985
PM7_Electronic_Energy_ev	-41138.67476
PM7_Dipole_Debye	2.96206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	439.38
PM7_COSMO_Volue_cubic_ang	519.82
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.3920384432842905
OPENEYE_Name	3-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCn4c5ccccc5[nH]c4=O
Canonical_SMILES	O=c1[nH]c2c(n1CCN1CCN(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)/f/h27H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.9444,-11.3242,0;1.2061,-8.9097,0;4.9656,-11.1191,0;6.6157,-10.5831,0;1.4112,-7.9309,0;1.9473,-9.581,0;;0,-1.0058,0;4.655,-10.1631,0;6.3051,-9.627,0;2.3672,-7.6203,0;2.9033,-9.2705,0;.868,.5079,0;.868,-1.5037,0;5.3232,-9.4122,0;3.1181,-8.2885,0;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;4.7825,-7.7478,0;2.6938,.311,0;2.6938,-1.3184,0;3.6207,-4.1716,0;4.2418,-6.0835,0;4.2858,-.5035,0;6.0988,-11.7998,0;.7306,-9.0642,0;4.6315,-11.4912,0;7.1046,-10.6877,0;1.0392,-7.5969,0;1.8426,-10.0699,0;-.4337,.2487,0;-.4327,-1.2564,0;4.1656,-10.0606,0;6.6408,-9.2565,0;2.4698,-7.131,0;3.2739,-9.6061,0;.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;5.258,-7.5933,0;2.8483,.7865,0;
Duplicates	CHEMBL5192745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192745_p0.sdf