CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186908 (2528791)

Formula C₂₁H₂₂N₄O₃

MW 378.43

InChIKey JOXVKISIMBKIHR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.3967

PSA 86.11

MR 106.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.71394

PM7_Total_Energy_ev -4506.05625

PM7_Electronic_Energy_ev -33620.61158

PM7_Dipole_Debye 2.99514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 419.13

PM7_COSMO_Volue_cubic_ang 452.2

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.5636727925791605

OPENEYE_Name methyl 4-[4-[4-(4-methylanilino)-4-oxo-butyl]triazol-1-yl]benzoate

SMILES c1cc(ccc1C(=O)OC)n2cc(nn2)CCCC(=O)Nc3ccc(cc3)C

Canonical_SMILES COC(=O)c1ccc(cc1)n1nnc(c1)CCCC(=O)Nc1ccc(cc1)C

InChI 1/C21H22N4O3/c1-15-6-10-17(11-7-15)22-20(26)5-3-4-18-14-25(24-23-18)19-12-8-16(9-13-19)21(27)28-2/h6-14H,3-5H2,1-2H3,(H,22,26)/f/h22H

InChI_3D 1S/C21H22N4O3/c1-15-6-10-17(11-7-15)22-20(26)5-3-4-18-14-25(24-23-18)19-12-8-16(9-13-19)21(27)28-2/h6-14H,3-5H2,1-2H3,(H,22,26)

AuxInfo 1/1/N:17,18,21,19,20,3,4,1,2,7,8,5,6,9,11,10,13,14,12,16,15,25,22,23,24,27,26,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;;s11;;s14;s16;s19s20;s14;d22;s9s12s23;s13s16;d15;d16;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-.064,3.1024,0;1.671,3.105,0;-3.8218,-6.6208,0;-5.2241,-5.5992,0;-.0625,2.0972,0;1.6725,2.0998,0;-3.2299,-5.8084,0;-4.6322,-4.7867,0;;.8027,3.6012,0;-4.8159,-6.5121,0;.8058,1.5908,0;-3.6321,-4.8872,0;.3065,-.9518,0;.8012,4.6012,0;-2.0489,-4.1848,0;-5.4048,-7.3203,0;1.6649,6.1025,0;-.2823,-1.76,0;-1.46,-3.3765,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.0433,-4.0789,0;-.0656,5.0999,0;-1.6433,-5.0989,0;1.6664,5.1025,0;-.4971,3.3523,0;2.1032,3.3563,0;-3.6197,-7.0781,0;-5.7214,-5.547,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.7329,-5.8627,0;-4.8363,-4.3303,0;-.4756,.1543,0;-5.8089,-7.0259,0;-5.0007,-7.6148,0;-5.6992,-7.7245,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.6865,-1.4656,0;.1218,-2.0545,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-3.246,-3.6219,0;

Duplicates CHEMBL5186908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.sdf

Formula	C₂₁H₂₂N₄O₃
MW	378.43
InChIKey	JOXVKISIMBKIHR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.3967
PSA	86.11
MR	106.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.71394
PM7_Total_Energy_ev	-4506.05625
PM7_Electronic_Energy_ev	-33620.61158
PM7_Dipole_Debye	2.99514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	419.13
PM7_COSMO_Volue_cubic_ang	452.2
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.5636727925791605
OPENEYE_Name	methyl 4-[4-[4-(4-methylanilino)-4-oxo-butyl]triazol-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)OC)n2cc(nn2)CCCC(=O)Nc3ccc(cc3)C
Canonical_SMILES	COC(=O)c1ccc(cc1)n1nnc(c1)CCCC(=O)Nc1ccc(cc1)C
InChI	1/C21H22N4O3/c1-15-6-10-17(11-7-15)22-20(26)5-3-4-18-14-25(24-23-18)19-12-8-16(9-13-19)21(27)28-2/h6-14H,3-5H2,1-2H3,(H,22,26)/f/h22H
InChI_3D	1S/C21H22N4O3/c1-15-6-10-17(11-7-15)22-20(26)5-3-4-18-14-25(24-23-18)19-12-8-16(9-13-19)21(27)28-2/h6-14H,3-5H2,1-2H3,(H,22,26)
AuxInfo	1/1/N:17,18,21,19,20,3,4,1,2,7,8,5,6,9,11,10,13,14,12,16,15,25,22,23,24,27,26,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;;s11;;s14;s16;s19s20;s14;d22;s9s12s23;s13s16;d15;d16;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-.064,3.1024,0;1.671,3.105,0;-3.8218,-6.6208,0;-5.2241,-5.5992,0;-.0625,2.0972,0;1.6725,2.0998,0;-3.2299,-5.8084,0;-4.6322,-4.7867,0;;.8027,3.6012,0;-4.8159,-6.5121,0;.8058,1.5908,0;-3.6321,-4.8872,0;.3065,-.9518,0;.8012,4.6012,0;-2.0489,-4.1848,0;-5.4048,-7.3203,0;1.6649,6.1025,0;-.2823,-1.76,0;-1.46,-3.3765,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.0433,-4.0789,0;-.0656,5.0999,0;-1.6433,-5.0989,0;1.6664,5.1025,0;-.4971,3.3523,0;2.1032,3.3563,0;-3.6197,-7.0781,0;-5.7214,-5.547,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.7329,-5.8627,0;-4.8363,-4.3303,0;-.4756,.1543,0;-5.8089,-7.0259,0;-5.0007,-7.6148,0;-5.6992,-7.7245,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.6865,-1.4656,0;.1218,-2.0545,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-3.246,-3.6219,0;
Duplicates	CHEMBL5186908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186908.sdf