CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186221 (2528055)

Formula C₂₇H₃₄N₄O₂

MW 446.59

InChIKey PATXGIDJFPHMTR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.42

logP 5.4616

PSA 69.04

MR 130.674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.89005

PM7_Total_Energy_ev -5108.95345

PM7_Electronic_Energy_ev -49048.35125

PM7_Dipole_Debye 9.28348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 470.67

PM7_COSMO_Volue_cubic_ang 600.03

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.921

PM7_Global_Hardness_ev 4.4605

PM7_Global_Softness_ev 0.22419011321600718

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.115125

PM7_Electrophilicity_ev 2.365232849456339

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

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

Canonical_SMILES CCCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C

InChI 1/C27H34N4O2/c1-3-8-24-17-31(30-29-24)18-26(28-27(32)20(2)22-11-5-4-6-12-22)23-13-15-25(16-14-23)33-19-21-9-7-10-21/h4-6,11-17,20-21,26H,3,7-10,18-19H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H34N4O2/c1-3-8-24-17-31(30-29-24)18-26(28-27(32)20(2)22-11-5-4-6-12-22)23-13-15-25(16-14-23)33-19-21-9-7-10-21/h4-6,11-17,20-21,26H,3,7-10,18-19H2,1-2H3,(H,28,32)/t20-,26-/m0/s1

AuxInfo 1/1/N:20,21,24,1,2,3,16,22,17,18,4,5,6,7,8,9,10,25,23,26,19,11,12,14,13,27,15,31,28,29,30,32,33/E:(5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;s20s22;;s11s15s21;s12s25;s14;d28;s10s25s29;s15s27;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;s25;s26;s27;s31;/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;-1.46,-3.3765,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;-.8712,-2.5683,0;.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;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.7545,-3.7807,0;-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;-1.2753,-2.2739,0;-.4671,-2.8627,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;

Duplicates CHEMBL5186221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.sdf

Formula	C₂₇H₃₄N₄O₂
MW	446.59
InChIKey	PATXGIDJFPHMTR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.42
logP	5.4616
PSA	69.04
MR	130.674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.89005
PM7_Total_Energy_ev	-5108.95345
PM7_Electronic_Energy_ev	-49048.35125
PM7_Dipole_Debye	9.28348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	470.67
PM7_COSMO_Volue_cubic_ang	600.03
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.921
PM7_Global_Hardness_ev	4.4605
PM7_Global_Softness_ev	0.22419011321600718
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.115125
PM7_Electrophilicity_ev	2.365232849456339
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propyltriazol-1-yl)ethyl]-2-phenyl-propanamide
SMILES	c1ccc(cc1)C(C(=O)NC(c2ccc(cc2)OCC3CCC3)Cn4cc(nn4)CCC)C
Canonical_SMILES	CCCc1nnn(c1)C[C@@H](c1ccc(cc1)OCC1CCC1)NC(=O)[C@H](c1ccccc1)C
InChI	1/C27H34N4O2/c1-3-8-24-17-31(30-29-24)18-26(28-27(32)20(2)22-11-5-4-6-12-22)23-13-15-25(16-14-23)33-19-21-9-7-10-21/h4-6,11-17,20-21,26H,3,7-10,18-19H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H34N4O2/c1-3-8-24-17-31(30-29-24)18-26(28-27(32)20(2)22-11-5-4-6-12-22)23-13-15-25(16-14-23)33-19-21-9-7-10-21/h4-6,11-17,20-21,26H,3,7-10,18-19H2,1-2H3,(H,28,32)/t20-,26-/m0/s1
AuxInfo	1/1/N:20,21,24,1,2,3,16,22,17,18,4,5,6,7,8,9,10,25,23,26,19,11,12,14,13,27,15,31,28,29,30,32,33/E:(5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;;;s16;s16;s17s18;;;s14;s19;s20s22;;s11s15s21;s12s25;s14;d28;s10s25s29;s15s27;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;s25;s26;s27;s31;/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;-1.46,-3.3765,0;-1.694,1.471,0;-.2823,-1.76,0;1.6611,8.6025,0;-.8712,-2.5683,0;.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;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.7545,-3.7807,0;-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;-1.2753,-2.2739,0;-.4671,-2.8627,0;1.3046,2.3416,0;.3046,2.34,0;-1.6963,2.971,0;1.3031,3.3416,0;-.4476,3.7719,0;
Duplicates	CHEMBL5186221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186221.sdf