CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00239 (185)

Formula C₁₈H₁₃Cl₄N₃O

MW 429.13

InChIKey QRJJEGAJXVEBNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.1178

PSA 39.41

MR 106.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.05705

PM7_Total_Energy_ev -4305.3283

PM7_Electronic_Energy_ev -32124.97743

PM7_Dipole_Debye 3.98047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 456.05

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.328554442868959

OPENEYE_Name (~{Z})-1-(2,4-dichlorophenyl)-~{N}-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-yl-ethanimine

SMILES c1cc(cc(c1C(=NOCc2ccc(cc2Cl)Cl)Cn3ccnc3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)CO/N=C(/c1ccc(cc1Cl)Cl)Cn1cncc1

InChI 1/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2

InChI_3D 1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+

AuxInfo 1/0/N:2,4,3,1,7,8,6,5,18,17,9,11,13,12,10,15,14,16,24,23,26,25,19,20,21,22/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s1;s2;s3d5;s4d6;s5d10;s6d11;s10;s11;s16;s7d9;w16;s8s9s18;s17s20;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;/rC:2.2327,3.5401,0;-2.9666,5.5425,0;3.098,4.0414,0;-3.8333,6.0412,0;2.2325,5.5452,0;-4.703,4.5398,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;-2.968,4.5373,0;3.1024,5.0414,0;-4.7016,5.545,0;1.3584,5.0491,0;-3.8362,4.0308,0;.4976,3.5426,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-1.2344,3.5399,0;3.9698,5.5389,0;-5.5661,6.0475,0;.4931,5.5503,0;-3.8376,3.0308,0;2.2327,3.0401,0;-2.5336,5.7925,0;3.5307,3.7908,0;-3.8326,6.5412,0;2.2347,6.0452,0;-5.1371,4.2917,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates DB00239

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.sdf

Formula	C₁₈H₁₃Cl₄N₃O
MW	429.13
InChIKey	QRJJEGAJXVEBNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.1178
PSA	39.41
MR	106.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.05705
PM7_Total_Energy_ev	-4305.3283
PM7_Electronic_Energy_ev	-32124.97743
PM7_Dipole_Debye	3.98047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	456.05
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.328554442868959
OPENEYE_Name	(~{Z})-1-(2,4-dichlorophenyl)-~{N}-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-yl-ethanimine
SMILES	c1cc(cc(c1C(=NOCc2ccc(cc2Cl)Cl)Cn3ccnc3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)CO/N=C(/c1ccc(cc1Cl)Cl)Cn1cncc1
InChI	1/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2
InChI_3D	1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+
AuxInfo	1/0/N:2,4,3,1,7,8,6,5,18,17,9,11,13,12,10,15,14,16,24,23,26,25,19,20,21,22/rA:39nCCCCCCCCCCCCCCCCCCNNNOClClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;d7;;s1;s2;s3d5;s4d6;s5d10;s6d11;s10;s11;s16;s7d9;w16;s8s9s18;s17s20;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;/rC:2.2327,3.5401,0;-2.9666,5.5425,0;3.098,4.0414,0;-3.8333,6.0412,0;2.2325,5.5452,0;-4.703,4.5398,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;-2.968,4.5373,0;3.1024,5.0414,0;-4.7016,5.545,0;1.3584,5.0491,0;-3.8362,4.0308,0;.4976,3.5426,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-1.2344,3.5399,0;3.9698,5.5389,0;-5.5661,6.0475,0;.4931,5.5503,0;-3.8376,3.0308,0;2.2327,3.0401,0;-2.5336,5.7925,0;3.5307,3.7908,0;-3.8326,6.5412,0;2.2347,6.0452,0;-5.1371,4.2917,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	DB00239
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00239.sdf