CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198104 (2541014)

Formula C₂₁H₁₈ClN₃O₄

MW 411.84

InChIKey OJXWAQYUZMZMTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 4.3051

PSA 74.94

MR 107.994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.12108

PM7_Total_Energy_ev -4825.92979

PM7_Electronic_Energy_ev -38195.07381

PM7_Dipole_Debye 5.53702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 404.97

PM7_COSMO_Volue_cubic_ang 465.27

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.189925420296969

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] 4-chlorobenzoate

SMILES c1cc2c(cc1C(=NOC(=O)c3ccc(cc3)Cl)Cn4ccnc4)OC(O2)(C)C

Canonical_SMILES Clc1ccc(cc1)C(=O)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1

InChI 1/C21H18ClN3O4/c1-21(2)27-18-8-5-15(11-19(18)28-21)17(12-25-10-9-23-13-25)24-29-20(26)14-3-6-16(22)7-4-14/h3-11,13H,12H2,1-2H3

InChI_3D 1S/C21H18ClN3O4/c1-21(2)27-18-8-5-15(11-19(18)28-21)17(12-25-10-9-23-13-25)24-29-20(26)14-3-6-16(22)7-4-14/h3-11,13H,12H2,1-2H3/b24-17+

AuxInfo 1/0/N:19,20,2,3,1,5,6,4,8,9,7,21,10,11,12,15,16,13,14,17,18,29,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s2d3;s1d7;s4;s7d13;s5d6;s12;s11;;s18;s18;s16;s8d10;w16;s9s10s21;d17;s13s18;s14s18;s17s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;/rC:1.3628,5.0497,0;-2.1073,7.0361,0;-.3723,7.0388,0;2.2307,5.5577,0;-2.1088,8.0413,0;-.3738,8.044,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.239,6.5399,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-1.2421,8.5503,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-1.2436,9.5503,0;.929,5.2984,0;-2.5395,6.7848,0;.0608,6.7888,0;2.2306,6.0577,0;-2.5429,8.2894,0;.0596,8.2934,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5198104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.sdf

Formula	C₂₁H₁₈ClN₃O₄
MW	411.84
InChIKey	OJXWAQYUZMZMTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	4.3051
PSA	74.94
MR	107.994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.12108
PM7_Total_Energy_ev	-4825.92979
PM7_Electronic_Energy_ev	-38195.07381
PM7_Dipole_Debye	5.53702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	404.97
PM7_COSMO_Volue_cubic_ang	465.27
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.189925420296969
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] 4-chlorobenzoate
SMILES	c1cc2c(cc1C(=NOC(=O)c3ccc(cc3)Cl)Cn4ccnc4)OC(O2)(C)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1
InChI	1/C21H18ClN3O4/c1-21(2)27-18-8-5-15(11-19(18)28-21)17(12-25-10-9-23-13-25)24-29-20(26)14-3-6-16(22)7-4-14/h3-11,13H,12H2,1-2H3
InChI_3D	1S/C21H18ClN3O4/c1-21(2)27-18-8-5-15(11-19(18)28-21)17(12-25-10-9-23-13-25)24-29-20(26)14-3-6-16(22)7-4-14/h3-11,13H,12H2,1-2H3/b24-17+
AuxInfo	1/0/N:19,20,2,3,1,5,6,4,8,9,7,21,10,11,12,15,16,13,14,17,18,29,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s2d3;s1d7;s4;s7d13;s5d6;s12;s11;;s18;s18;s16;s8d10;w16;s9s10s21;d17;s13s18;s14s18;s17s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;/rC:1.3628,5.0497,0;-2.1073,7.0361,0;-.3723,7.0388,0;2.2307,5.5577,0;-2.1088,8.0413,0;-.3738,8.044,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.239,6.5399,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-1.2421,8.5503,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-1.2436,9.5503,0;.929,5.2984,0;-2.5395,6.7848,0;.0608,6.7888,0;2.2306,6.0577,0;-2.5429,8.2894,0;.0596,8.2934,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5198104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198104.sdf