CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13684 (11467)

Formula C₂₀H₁₇Cl₃N₂O₂

MW 423.73

InChIKey JMFOSJNGKJCTMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 6.2846

PSA 36.28

MR 110.442

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.27241

PM7_Total_Energy_ev -4447.82306

PM7_Electronic_Energy_ev -34447.6771

PM7_Dipole_Debye 6.37101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 408.85

PM7_COSMO_Volue_cubic_ang 472.46

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.2755375788692316

OPENEYE_Name 1-[(~{Z})-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)-1-methyl-vinyl]imidazole

SMILES c1cc(cc(c1C(=C(C)n2ccnc2)OCCOc3ccc(cc3)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)OCCO/C(=C(n1cncc1)/C)/c1ccc(cc1Cl)Cl

InChI 1/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3

InChI_3D 1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-

AuxInfo 1/0/N:18,5,6,4,2,3,1,8,9,19,20,7,10,17,13,14,12,11,15,16,25,26,27,21,22,23,24/E:(2,3)(5,6)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1;s2d3;s5d6;s4d7;s7d11;s11;w16;s17;;s19;s8d10;s9s10s17;s12s19;s16s20;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;/rC:-1.2431,5.29,0;-4.7042,6.2821,0;-2.9692,6.2848,0;-1.2446,6.29,0;-4.7057,7.2873,0;-2.9707,7.29,0;.4905,6.2977,0;;-.3065,.9519,0;1.3131,.9519,0;-.3703,4.7913,0;-3.8359,5.786,0;-3.839,7.7964,0;-.3823,6.7964,0;.5009,5.2926,0;-.3676,3.0413,0;.4992,2.5426,0;1.3644,3.0439,0;-2.9665,3.5373,0;-2.0997,3.0386,0;1.0014,0,0;.5007,1.5426,0;-3.8332,4.036,0;-1.2329,2.54,0;-3.8405,8.7964,0;-.3882,7.7964,0;1.3692,4.7965,0;-1.6753,5.0387,0;-5.1364,6.0309,0;-2.5361,6.0348,0;-1.6788,6.5381,0;-5.1398,7.5354,0;-2.5374,7.5394,0;.9216,6.5509,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.6151,2.6113,0;1.7971,3.2946,0;1.1138,3.4766,0;-3.2158,3.1039,0;-2.7171,3.9707,0;-1.8503,3.472,0;-2.349,2.6052,0;

Duplicates DB13684

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.sdf

Formula	C₂₀H₁₇Cl₃N₂O₂
MW	423.73
InChIKey	JMFOSJNGKJCTMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	6.2846
PSA	36.28
MR	110.442
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.27241
PM7_Total_Energy_ev	-4447.82306
PM7_Electronic_Energy_ev	-34447.6771
PM7_Dipole_Debye	6.37101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	408.85
PM7_COSMO_Volue_cubic_ang	472.46
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.2755375788692316
OPENEYE_Name	1-[(~{Z})-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)-1-methyl-vinyl]imidazole
SMILES	c1cc(cc(c1C(=C(C)n2ccnc2)OCCOc3ccc(cc3)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)OCCO/C(=C(n1cncc1)/C)/c1ccc(cc1Cl)Cl
InChI	1/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3
InChI_3D	1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-
AuxInfo	1/0/N:18,5,6,4,2,3,1,8,9,19,20,7,10,17,13,14,12,11,15,16,25,26,27,21,22,23,24/E:(2,3)(5,6)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1;s2d3;s5d6;s4d7;s7d11;s11;w16;s17;;s19;s8d10;s9s10s17;s12s19;s16s20;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;/rC:-1.2431,5.29,0;-4.7042,6.2821,0;-2.9692,6.2848,0;-1.2446,6.29,0;-4.7057,7.2873,0;-2.9707,7.29,0;.4905,6.2977,0;;-.3065,.9519,0;1.3131,.9519,0;-.3703,4.7913,0;-3.8359,5.786,0;-3.839,7.7964,0;-.3823,6.7964,0;.5009,5.2926,0;-.3676,3.0413,0;.4992,2.5426,0;1.3644,3.0439,0;-2.9665,3.5373,0;-2.0997,3.0386,0;1.0014,0,0;.5007,1.5426,0;-3.8332,4.036,0;-1.2329,2.54,0;-3.8405,8.7964,0;-.3882,7.7964,0;1.3692,4.7965,0;-1.6753,5.0387,0;-5.1364,6.0309,0;-2.5361,6.0348,0;-1.6788,6.5381,0;-5.1398,7.5354,0;-2.5374,7.5394,0;.9216,6.5509,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.6151,2.6113,0;1.7971,3.2946,0;1.1138,3.4766,0;-3.2158,3.1039,0;-2.7171,3.9707,0;-1.8503,3.472,0;-2.349,2.6052,0;
Duplicates	DB13684
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13684.sdf