CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192533 (2534927)

Formula C₂₆H₃₂N₄O₂

MW 432.56

InChIKey QNXFQJSPBRYODM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.0715

PSA 69.04

MR 125.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.44586

PM7_Total_Energy_ev -4959.01377

PM7_Electronic_Energy_ev -46244.54685

PM7_Dipole_Debye 9.27756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 462.25

PM7_COSMO_Volue_cubic_ang 575.38

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.3698852169525733

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-ethyltriazol-1-yl)ethyl]-2-phenyl-propanamide

SMILES c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CC)C

Canonical_SMILES CCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C26H32N4O2/c1-3-23-16-30(29-28-23)17-25(27-26(31)19(2)21-10-5-4-6-11-21)22-12-14-24(15-13-22)32-18-20-8-7-9-20/h4-6,10-16,19-20,25H,3,7-9,17-18H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H32N4O2/c1-3-23-16-30(29-28-23)17-25(27-26(31)19(2)21-10-5-4-6-11-21)22-12-14-24(15-13-22)32-18-20-8-7-9-20/h4-6,10-16,19-20,25H,3,7-9,17-18H2,1-2H3,(H,27,31)/t19-,25-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,16,17,18,4,5,6,7,8,9,10,24,23,25,19,11,12,14,13,26,15,30,27,28,29,31,32/E:(5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14s20;s19;;s11s15s21;s12s24;s14;d27;s10s24s28;s15s26;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-.8712,-2.5683,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;

Duplicates CHEMBL5192533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.sdf

Formula	C₂₆H₃₂N₄O₂
MW	432.56
InChIKey	QNXFQJSPBRYODM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.0715
PSA	69.04
MR	125.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.44586
PM7_Total_Energy_ev	-4959.01377
PM7_Electronic_Energy_ev	-46244.54685
PM7_Dipole_Debye	9.27756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	462.25
PM7_COSMO_Volue_cubic_ang	575.38
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.3698852169525733
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-ethyltriazol-1-yl)ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CC)C
Canonical_SMILES	CCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C26H32N4O2/c1-3-23-16-30(29-28-23)17-25(27-26(31)19(2)21-10-5-4-6-11-21)22-12-14-24(15-13-22)32-18-20-8-7-9-20/h4-6,10-16,19-20,25H,3,7-9,17-18H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H32N4O2/c1-3-23-16-30(29-28-23)17-25(27-26(31)19(2)21-10-5-4-6-11-21)22-12-14-24(15-13-22)32-18-20-8-7-9-20/h4-6,10-16,19-20,25H,3,7-9,17-18H2,1-2H3,(H,27,31)/t19-,25-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,16,17,18,4,5,6,7,8,9,10,24,23,25,19,11,12,14,13,26,15,30,27,28,29,31,32/E:(5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14s20;s19;;s11s15s21;s12s24;s14;d27;s10s24s28;s15s26;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:-5.456,2.4652,0;-4.9598,3.3335,0;-4.9571,1.5985,0;-3.9546,3.335,0;-3.9519,1.6,0;1.6672,5.5896,0;-.0678,5.587,0;1.6656,6.5948,0;-.0694,6.5922,0;;-3.4456,2.4683,0;.8004,5.0908,0;.7973,7.1012,0;.3065,-.9518,0;-.6956,2.4725,0;3.5392,10.8464,0;2.674,10.3451,0;4.0405,9.9812,0;3.1753,9.4798,0;-.8712,-2.5683,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;.8046,2.3408,0;-1.6956,2.471,0;.8031,3.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.1969,3.3393,0;-.1943,1.6072,0;.7958,8.1012,0;-5.956,2.4644,0;-5.2111,3.7657,0;-5.2071,1.1654,0;-3.7065,3.7691,0;-3.7026,1.1666,0;2.1002,5.3397,0;-.5001,5.3357,0;2.099,6.8442,0;-.5035,6.8402,0;-.4756,.1543,0;3.9719,11.0971,0;3.2886,11.279,0;2.4233,10.7777,0;2.2413,10.0944,0;4.2912,9.5485,0;4.4732,10.2318,0;3.4259,9.0472,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.4104,9.0351,0;1.9117,8.1699,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;
Duplicates	CHEMBL5192533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192533.sdf