CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198142_t1 (2541050)

Formula C₂₆H₂₈N₆O₂

MW 456.55

InChIKey HYZDNKBSAADONB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.3141

PSA 93.64

MR 131.277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.51898

PM7_Total_Energy_ev -5276.84456

PM7_Electronic_Energy_ev -51436.36564

PM7_Dipole_Debye 7.30685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 428.3

PM7_COSMO_Volue_cubic_ang 575.96

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.229190101272076

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

SMILES c1cc(ccc1Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4cc(cc5)OC)OC

Canonical_SMILES COc1ccc(cc1)Cc1nnc(n1CCCc1[nH]cnc1)Cc1c[nH]c2c1cc(OC)cc2

InChI 1/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)/f/h29H

InChI_3D 1S/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)

AuxInfo 1/1/N:20,21,25,24,1,2,4,5,6,3,26,22,23,7,8,9,10,12,13,17,15,16,11,14,18,19,30,31,27,28,29,32,33,34/E:(5,6)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s1d2;d8s11;s3d11;s4d5;s6d7;d9;;;;;s12s18;s13s19;s17;s24;s25;s10s17;d18;d19s28;s9d10;s8s14;s18s19s26;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:6.7956,-4.2845,0;5.778,-5.6897,0;.868,1.5138,0;7.6098,-4.8741,0;6.5922,-6.2793,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;7.4911,.8358,0;9.0351,.3394,0;1.736,-.0012,0;5.8839,-4.6953,0;2.6938,-.3125,0;1.736,1.0058,0;7.5122,-5.8745,0;;7.4958,-.1642,0;4.264,-3.5223,0;3.3117,-2.2146,0;8.2192,-7.4557,0;-.8639,-1.5013,0;5.074,-4.1088,0;3.0028,-1.2636,0;6.6877,-.7534,0;5.8797,-1.3425,0;5.0717,-1.9317,0;8.4466,-.4746,0;3.3123,-3.8344,0;2.7212,-3.0222,0;8.4428,1.1472,0;2.6938,1.3169,0;4.2637,-2.5208,0;8.3221,-6.461,0;-.8653,-.5013,0;6.8464,-3.7871,0;5.3213,-5.8932,0;.868,2.0138,0;8.0656,-4.6686,0;6.5392,-6.7765,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;7.0856,1.1283,0;9.5351,.3411,0;7.7218,-7.4042,0;8.7165,-7.5071,0;8.1677,-7.953,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.3672,-3.7038,0;4.7807,-4.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3932,-.3494,0;6.9823,-1.1574,0;5.5851,-.9385,0;6.1743,-1.7465,0;4.7771,-1.5276,0;5.3663,-2.3357,0;8.6014,-.9501,0;2.8483,1.7924,0;

Duplicates CHEMBL5198142_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.sdf

Formula	C₂₆H₂₈N₆O₂
MW	456.55
InChIKey	HYZDNKBSAADONB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.3141
PSA	93.64
MR	131.277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.51898
PM7_Total_Energy_ev	-5276.84456
PM7_Electronic_Energy_ev	-51436.36564
PM7_Dipole_Debye	7.30685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	428.3
PM7_COSMO_Volue_cubic_ang	575.96
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.229190101272076
OPENEYE_Name	3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1~{H}-indole
SMILES	c1cc(ccc1Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4cc(cc5)OC)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nnc(n1CCCc1[nH]cnc1)Cc1c[nH]c2c1cc(OC)cc2
InChI	1/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)/f/h29H
InChI_3D	1S/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)
AuxInfo	1/1/N:20,21,25,24,1,2,4,5,6,3,26,22,23,7,8,9,10,12,13,17,15,16,11,14,18,19,30,31,27,28,29,32,33,34/E:(5,6)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s1d2;d8s11;s3d11;s4d5;s6d7;d9;;;;;s12s18;s13s19;s17;s24;s25;s10s17;d18;d19s28;s9d10;s8s14;s18s19s26;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:6.7956,-4.2845,0;5.778,-5.6897,0;.868,1.5138,0;7.6098,-4.8741,0;6.5922,-6.2793,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;7.4911,.8358,0;9.0351,.3394,0;1.736,-.0012,0;5.8839,-4.6953,0;2.6938,-.3125,0;1.736,1.0058,0;7.5122,-5.8745,0;;7.4958,-.1642,0;4.264,-3.5223,0;3.3117,-2.2146,0;8.2192,-7.4557,0;-.8639,-1.5013,0;5.074,-4.1088,0;3.0028,-1.2636,0;6.6877,-.7534,0;5.8797,-1.3425,0;5.0717,-1.9317,0;8.4466,-.4746,0;3.3123,-3.8344,0;2.7212,-3.0222,0;8.4428,1.1472,0;2.6938,1.3169,0;4.2637,-2.5208,0;8.3221,-6.461,0;-.8653,-.5013,0;6.8464,-3.7871,0;5.3213,-5.8932,0;.868,2.0138,0;8.0656,-4.6686,0;6.5392,-6.7765,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;7.0856,1.1283,0;9.5351,.3411,0;7.7218,-7.4042,0;8.7165,-7.5071,0;8.1677,-7.953,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.3672,-3.7038,0;4.7807,-4.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3932,-.3494,0;6.9823,-1.1574,0;5.5851,-.9385,0;6.1743,-1.7465,0;4.7771,-1.5276,0;5.3663,-2.3357,0;8.6014,-.9501,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198142_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198142_t1.sdf