CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8434 (3798)

Formula C₁₅H₁₆Cl₃N₃O₂

MW 376.67

InChIKey TVLSRXXIMLFWEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.6024

PSA 47.36

MR 92.052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.07771

PM7_Total_Energy_ev -4007.46444

PM7_Electronic_Energy_ev -29755.30657

PM7_Dipole_Debye 7.48691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 347.33

PM7_COSMO_Volue_cubic_ang 415.5

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.374676988036594

OPENEYE_Name ~{N}-propyl-~{N}-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

SMILES c1c(cc(c(c1Cl)OCCN(C(=O)n2ccnc2)CCC)Cl)Cl

Canonical_SMILES CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl

InChI 1/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

InChI_3D 1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

AuxInfo 1/0/N:11,12,3,13,4,14,15,1,2,5,7,8,9,6,10,21,22,23,16,18,17,19,20/E:(8,9)(12,13)(17,18)/rA:39nCCCCCCCCCCCCCCCNNNOOClClClHHHHHHHHHHHHHHHH/rB:;;d3;;;d1s2;s1d6;d2s6;;;s11;s12;;s14;s3d5;s4s5s10;s10s13s14;d10;s6s15;s7;s8;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.3538,8.0492,0;2.228,6.5504,0;;-.3065,.9519,0;1.3131,.9519,0;.4931,6.5426,0;2.2235,7.5556,0;.4886,7.5478,0;1.3628,6.0388,0;.4992,2.5426,0;-2.9634,1.5373,0;-2.0981,2.0386,0;-1.2329,2.54,0;-.3691,4.0413,0;-.3707,5.0413,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;1.3644,3.0439,0;-.3722,6.0413,0;3.0866,8.0607,0;-.379,8.0452,0;1.3673,5.0388,0;1.3516,8.5492,0;2.6629,6.3036,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.7127,1.1047,0;-3.2141,1.9699,0;-3.396,1.2866,0;-2.3488,2.4713,0;-1.8475,1.606,0;-1.4835,2.9726,0;-.9822,2.1073,0;.1309,4.042,0;-.8691,4.0405,0;-.8707,5.0405,0;.1293,5.042,0;

Duplicates ChEBI8434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.sdf

Formula	C₁₅H₁₆Cl₃N₃O₂
MW	376.67
InChIKey	TVLSRXXIMLFWEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.6024
PSA	47.36
MR	92.052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.07771
PM7_Total_Energy_ev	-4007.46444
PM7_Electronic_Energy_ev	-29755.30657
PM7_Dipole_Debye	7.48691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	347.33
PM7_COSMO_Volue_cubic_ang	415.5
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.374676988036594
OPENEYE_Name	~{N}-propyl-~{N}-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILES	c1c(cc(c(c1Cl)OCCN(C(=O)n2ccnc2)CCC)Cl)Cl
Canonical_SMILES	CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
InChI	1/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
InChI_3D	1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
AuxInfo	1/0/N:11,12,3,13,4,14,15,1,2,5,7,8,9,6,10,21,22,23,16,18,17,19,20/E:(8,9)(12,13)(17,18)/rA:39nCCCCCCCCCCCCCCCNNNOOClClClHHHHHHHHHHHHHHHH/rB:;;d3;;;d1s2;s1d6;d2s6;;;s11;s12;;s14;s3d5;s4s5s10;s10s13s14;d10;s6s15;s7;s8;s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.3538,8.0492,0;2.228,6.5504,0;;-.3065,.9519,0;1.3131,.9519,0;.4931,6.5426,0;2.2235,7.5556,0;.4886,7.5478,0;1.3628,6.0388,0;.4992,2.5426,0;-2.9634,1.5373,0;-2.0981,2.0386,0;-1.2329,2.54,0;-.3691,4.0413,0;-.3707,5.0413,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;1.3644,3.0439,0;-.3722,6.0413,0;3.0866,8.0607,0;-.379,8.0452,0;1.3673,5.0388,0;1.3516,8.5492,0;2.6629,6.3036,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.7127,1.1047,0;-3.2141,1.9699,0;-3.396,1.2866,0;-2.3488,2.4713,0;-1.8475,1.606,0;-1.4835,2.9726,0;-.9822,2.1073,0;.1309,4.042,0;-.8691,4.0405,0;-.8707,5.0405,0;.1293,5.042,0;
Duplicates	ChEBI8434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8434.sdf