CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188019 (2529961)

Formula C₂₆H₃₂N₄O₃

MW 448.56

InChIKey OZAHHSBXPYJOTA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.6555

PSA 78.27

MR 126.952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.59437

PM7_Total_Energy_ev -5253.61775

PM7_Electronic_Energy_ev -48632.8614

PM7_Dipole_Debye 8.26103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 479.9

PM7_COSMO_Volue_cubic_ang 582.33

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.3394088050314465

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

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

Canonical_SMILES COCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C26H32N4O3/c1-19(21-9-4-3-5-10-21)26(31)27-25(16-30-15-23(18-32-2)28-29-30)22-11-13-24(14-12-22)33-17-20-7-6-8-20/h3-5,9-15,19-20,25H,6-8,16-18H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H32N4O3/c1-19(21-9-4-3-5-10-21)26(31)27-25(16-30-15-23(18-32-2)28-29-30)22-11-13-24(14-12-22)33-17-20-7-6-8-20/h3-5,9-15,19-20,25H,6-8,16-18H2,1-2H3,(H,27,31)/t19-,25-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,16,17,18,4,5,6,7,8,9,10,24,23,22,25,19,11,12,14,13,26,15,30,27,28,29,31,33,32/E:(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;;s11s15s20;s12s24;s14;d27;s10s24s28;s15s26;d15;s13s23;s21s22;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;-1.694,1.471,0;-1.46,-3.3765,0;-.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;-.8712,-2.5683,0;-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;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.7545,-3.7807,0;.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 CHEMBL5188019

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.sdf

Formula	C₂₆H₃₂N₄O₃
MW	448.56
InChIKey	OZAHHSBXPYJOTA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.6555
PSA	78.27
MR	126.952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.59437
PM7_Total_Energy_ev	-5253.61775
PM7_Electronic_Energy_ev	-48632.8614
PM7_Dipole_Debye	8.26103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	479.9
PM7_COSMO_Volue_cubic_ang	582.33
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.3394088050314465
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-(methoxymethyl)triazol-1-yl]ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)COC)C
Canonical_SMILES	COCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C26H32N4O3/c1-19(21-9-4-3-5-10-21)26(31)27-25(16-30-15-23(18-32-2)28-29-30)22-11-13-24(14-12-22)33-17-20-7-6-8-20/h3-5,9-15,19-20,25H,6-8,16-18H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H32N4O3/c1-19(21-9-4-3-5-10-21)26(31)27-25(16-30-15-23(18-32-2)28-29-30)22-11-13-24(14-12-22)33-17-20-7-6-8-20/h3-5,9-15,19-20,25H,6-8,16-18H2,1-2H3,(H,27,31)/t19-,25-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,16,17,18,4,5,6,7,8,9,10,24,23,22,25,19,11,12,14,13,26,15,30,27,28,29,31,33,32/E:(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;;s11s15s20;s12s24;s14;d27;s10s24s28;s15s26;d15;s13s23;s21s22;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;-1.694,1.471,0;-1.46,-3.3765,0;-.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;-.8712,-2.5683,0;-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;-1.194,1.4717,0;-2.194,1.4702,0;-1.6933,.971,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.7545,-3.7807,0;.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	CHEMBL5188019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188019.sdf