CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198961_t1 (2541917)

Formula C₂₆H₂₈N₆O

MW 440.55

InChIKey YTQVUYDROYEQLB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.4999

PSA 84.41

MR 129.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.96799

PM7_Total_Energy_ev -4982.12379

PM7_Electronic_Energy_ev -50644.89415

PM7_Dipole_Debye 8.85642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 383.39

PM7_COSMO_Volue_cubic_ang 564.52

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.5369391924564795

OPENEYE_Name 3-[2-[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2

InChI 1/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)/f/h29H

InChI_3D 1S/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)

AuxInfo 1/1/N:20,1,2,25,23,3,6,4,5,22,7,8,24,26,21,9,10,11,13,14,17,16,12,15,19,18,30,31,27,29,28,32,33/E:(8,9)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;s13s18;s14;s17;s19s22;s23;s25;s11s17;d18;d19s28;s10d11;s9s15;s18s19s26;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.0184,-6.8879,0;3.6676,-7.4268,0;.868,1.5138,0;1.7062,-7.8434,0;3.3554,-8.3823,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.3731,-8.5954,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;1.084,-9.7522,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;2.0625,-9.5459,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.685,-6.5153,0;4.1567,-7.3229,0;.868,2.0138,0;1.2167,-7.9451,0;3.6905,-8.7534,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;.9809,-9.263,0;1.1872,-10.2415,0;.5948,-9.8554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;

Duplicates CHEMBL5198961_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.sdf

Formula	C₂₆H₂₈N₆O
MW	440.55
InChIKey	YTQVUYDROYEQLB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.4999
PSA	84.41
MR	129.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.96799
PM7_Total_Energy_ev	-4982.12379
PM7_Electronic_Energy_ev	-50644.89415
PM7_Dipole_Debye	8.85642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	383.39
PM7_COSMO_Volue_cubic_ang	564.52
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.5369391924564795
OPENEYE_Name	3-[2-[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2
InChI	1/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)/f/h29H
InChI_3D	1S/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)
AuxInfo	1/1/N:20,1,2,25,23,3,6,4,5,22,7,8,24,26,21,9,10,11,13,14,17,16,12,15,19,18,30,31,27,29,28,32,33/E:(8,9)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;s13s18;s14;s17;s19s22;s23;s25;s11s17;d18;d19s28;s10d11;s9s15;s18s19s26;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.0184,-6.8879,0;3.6676,-7.4268,0;.868,1.5138,0;1.7062,-7.8434,0;3.3554,-8.3823,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.3731,-8.5954,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;1.084,-9.7522,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;2.0625,-9.5459,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.685,-6.5153,0;4.1567,-7.3229,0;.868,2.0138,0;1.2167,-7.9451,0;3.6905,-8.7534,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;.9809,-9.263,0;1.1872,-10.2415,0;.5948,-9.8554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198961_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198961_t1.sdf