CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7100 (3242)

Formula C₂₀H₁₆ClF₃N₂O₂S

MW 440.87

InChIKey AWUHASQZSYOAQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 6.1215

PSA 70.67

MR 107.309

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.10505

PM7_Total_Energy_ev -5475.78722

PM7_Electronic_Energy_ev -38151.7918

PM7_Dipole_Debye 7.45187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 415.85

PM7_COSMO_Volue_cubic_ang 471.85

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.9946031417437897

OPENEYE_Name ~{N}-(4-chloro-3-methyl-isothiazol-5-yl)-~{N}-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide

SMILES c1cc(ccc1CC(=O)N(c2c(c(ns2)C)Cl)C)Oc3ccc(cc3)C(F)(F)F

Canonical_SMILES O=C(N(c1snc(c1Cl)C)C)Cc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F

InChI 1/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3

InChI_3D 1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,19,14,9,10,11,12,16,13,15,20,29,25,26,27,21,22,23,24,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOFFFSClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;d13;;s14;;s9s16;s10;d14;s15s16s18;d16;s11s12;s20;s20;s20;s15s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.1914,4.5548,0;.9701,3.266,0;3.1382,8.7332,0;1.4413,8.3718,0;.5553,5.2278,0;1.7168,3.9389,0;3.3476,7.75,0;1.6507,7.3886,0;.0197,3.5774,0;2.1861,9.0391,0;1.5132,4.9232,0;2.6049,7.0728,0;;1.0015,0,0;-.3065,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;-.7231,2.9079,0;1.9778,10.0171,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.4172,2.5471,0;2.8132,6.0947,0;.9997,9.8088,0;2.9559,10.2254,0;1.7695,10.9952,0;.5008,1.5426,0;-.5888,-.8082,0;-.6672,4.7085,0;1.0735,2.7768,0;3.5092,9.0685,0;.9659,8.5268,0;.4497,5.7165,0;2.1919,3.7832,0;3.8237,7.5971,0;1.2783,7.055,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;-.3884,2.5365,0;-1.0578,3.2794,0;

Duplicates ChEBI7100

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.sdf

Formula	C₂₀H₁₆ClF₃N₂O₂S
MW	440.87
InChIKey	AWUHASQZSYOAQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	6.1215
PSA	70.67
MR	107.309
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.10505
PM7_Total_Energy_ev	-5475.78722
PM7_Electronic_Energy_ev	-38151.7918
PM7_Dipole_Debye	7.45187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	415.85
PM7_COSMO_Volue_cubic_ang	471.85
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.9946031417437897
OPENEYE_Name	~{N}-(4-chloro-3-methyl-isothiazol-5-yl)-~{N}-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILES	c1cc(ccc1CC(=O)N(c2c(c(ns2)C)Cl)C)Oc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(N(c1snc(c1Cl)C)C)Cc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
InChI	1/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3
InChI_3D	1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,19,14,9,10,11,12,16,13,15,20,29,25,26,27,21,22,23,24,28/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOFFFSClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;d13;;s14;;s9s16;s10;d14;s15s16s18;d16;s11s12;s20;s20;s20;s15s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.1914,4.5548,0;.9701,3.266,0;3.1382,8.7332,0;1.4413,8.3718,0;.5553,5.2278,0;1.7168,3.9389,0;3.3476,7.75,0;1.6507,7.3886,0;.0197,3.5774,0;2.1861,9.0391,0;1.5132,4.9232,0;2.6049,7.0728,0;;1.0015,0,0;-.3065,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;-.7231,2.9079,0;1.9778,10.0171,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.4172,2.5471,0;2.8132,6.0947,0;.9997,9.8088,0;2.9559,10.2254,0;1.7695,10.9952,0;.5008,1.5426,0;-.5888,-.8082,0;-.6672,4.7085,0;1.0735,2.7768,0;3.5092,9.0685,0;.9659,8.5268,0;.4497,5.7165,0;2.1919,3.7832,0;3.8237,7.5971,0;1.2783,7.055,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;-.3884,2.5365,0;-1.0578,3.2794,0;
Duplicates	ChEBI7100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7100.sdf