CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188733 (2530732)

Formula C₂₄H₁₉F₃N₂OS

MW 440.49

InChIKey WKYJHSOCXIIVKY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 7.3798

PSA 83.36

MR 119.117

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.78558

PM7_Total_Energy_ev -5446.44234

PM7_Electronic_Energy_ev -42229.23026

PM7_Dipole_Debye 1.26008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 426.5

PM7_COSMO_Volue_cubic_ang 498.77

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.9765831134564644

OPENEYE_Name 2-amino-4-methyl-~{N}-(1-naphthylmethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide

SMILES c1ccc2c(c1)cccc2CNC(=O)c3c(c(sc3N)c4cccc(c4)C(F)(F)F)C

Canonical_SMILES O=C(c1c(N)sc(c1C)c1cccc(c1)C(F)(F)F)NCc1cccc2c1cccc2

InChI 1/C24H19F3N2OS/c1-14-20(22(28)31-21(14)16-8-5-10-18(12-16)24(25,26)27)23(30)29-13-17-9-4-7-15-6-2-3-11-19(15)17/h2-12H,13,28H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H19F3N2OS/c1-14-20(22(28)31-21(14)16-8-5-10-18(12-16)24(25,26)27)23(30)29-13-17-9-4-7-15-6-2-3-11-19(15)17/h2-12H,13,28H2,1H3,(H,29,30)

AuxInfo 1/1/N:22,1,2,3,4,5,7,8,9,10,6,11,23,18,12,14,17,16,13,15,19,20,21,24,28,29,30,25,26,27,31/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;d5s7;d6s12;s8d11;;d10s11;d9s13;s15;s14d18;d15;s15;s18;s17;s16;s20;s21s23;d21;s24;s24;s24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s25;s25;s26;/rC:-4.3531,-3.0215,0;-3.7588,-2.2102,0;-1.5488,-5.0733,0;3.4257,2.5489,0;-3.9472,-3.936,0;-2.7586,-2.3135,0;-2.5476,-4.9628,0;2.4755,2.2371,0;-.9555,-4.2613,0;4.1727,1.8763,0;3.0118,.5869,0;-2.9519,-4.0481,0;-2.3586,-3.2361,0;2.2648,1.2595,0;;3.9696,.8919,0;-1.361,-3.3388,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-.7722,-2.5306,0;4.7128,.2228,0;-1.9711,1.4919,0;-.1833,-1.7223,0;-1.5832,-.7024,0;5.3819,.966,0;4.0437,-.5204,0;5.4559,-.4463,0;.5008,1.5426,0;-4.8503,-2.968,0;-3.9616,-1.7532,0;-1.3473,-5.5309,0;3.5289,3.0381,0;-4.2429,-4.3392,0;-2.463,-1.9102,0;-2.8431,-5.3661,0;2.1039,2.5716,0;-.4584,-4.3154,0;4.6478,2.0323,0;2.9065,.0981,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.1763,-2.2361,0;-.368,-2.825,0;-2.3425,1.1572,0;-2.0752,1.9809,0;.3139,-1.7752,0;

Duplicates CHEMBL5188733

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.sdf

Formula	C₂₄H₁₉F₃N₂OS
MW	440.49
InChIKey	WKYJHSOCXIIVKY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	7.3798
PSA	83.36
MR	119.117
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.78558
PM7_Total_Energy_ev	-5446.44234
PM7_Electronic_Energy_ev	-42229.23026
PM7_Dipole_Debye	1.26008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	426.5
PM7_COSMO_Volue_cubic_ang	498.77
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.9765831134564644
OPENEYE_Name	2-amino-4-methyl-~{N}-(1-naphthylmethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILES	c1ccc2c(c1)cccc2CNC(=O)c3c(c(sc3N)c4cccc(c4)C(F)(F)F)C
Canonical_SMILES	O=C(c1c(N)sc(c1C)c1cccc(c1)C(F)(F)F)NCc1cccc2c1cccc2
InChI	1/C24H19F3N2OS/c1-14-20(22(28)31-21(14)16-8-5-10-18(12-16)24(25,26)27)23(30)29-13-17-9-4-7-15-6-2-3-11-19(15)17/h2-12H,13,28H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H19F3N2OS/c1-14-20(22(28)31-21(14)16-8-5-10-18(12-16)24(25,26)27)23(30)29-13-17-9-4-7-15-6-2-3-11-19(15)17/h2-12H,13,28H2,1H3,(H,29,30)
AuxInfo	1/1/N:22,1,2,3,4,5,7,8,9,10,6,11,23,18,12,14,17,16,13,15,19,20,21,24,28,29,30,25,26,27,31/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;d5s7;d6s12;s8d11;;d10s11;d9s13;s15;s14d18;d15;s15;s18;s17;s16;s20;s21s23;d21;s24;s24;s24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s25;s25;s26;/rC:-4.3531,-3.0215,0;-3.7588,-2.2102,0;-1.5488,-5.0733,0;3.4257,2.5489,0;-3.9472,-3.936,0;-2.7586,-2.3135,0;-2.5476,-4.9628,0;2.4755,2.2371,0;-.9555,-4.2613,0;4.1727,1.8763,0;3.0118,.5869,0;-2.9519,-4.0481,0;-2.3586,-3.2361,0;2.2648,1.2595,0;;3.9696,.8919,0;-1.361,-3.3388,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-.7722,-2.5306,0;4.7128,.2228,0;-1.9711,1.4919,0;-.1833,-1.7223,0;-1.5832,-.7024,0;5.3819,.966,0;4.0437,-.5204,0;5.4559,-.4463,0;.5008,1.5426,0;-4.8503,-2.968,0;-3.9616,-1.7532,0;-1.3473,-5.5309,0;3.5289,3.0381,0;-4.2429,-4.3392,0;-2.463,-1.9102,0;-2.8431,-5.3661,0;2.1039,2.5716,0;-.4584,-4.3154,0;4.6478,2.0323,0;2.9065,.0981,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.1763,-2.2361,0;-.368,-2.825,0;-2.3425,1.1572,0;-2.0752,1.9809,0;.3139,-1.7752,0;
Duplicates	CHEMBL5188733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188733.sdf