CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100608_t0 (638)

Formula C₂₀H₁₉ClFNO₂S

MW 391.89

InChIKey XYWZWVJNEDAVQZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 5.9767

PSA 77.46

MR 106.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.10085

PM7_Total_Energy_ev -4399.23115

PM7_Electronic_Energy_ev -35524.98619

PM7_Dipole_Debye 4.83555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 358.27

PM7_COSMO_Volue_cubic_ang 454.34

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.1717530571873875

OPENEYE_Name (1~{E})-~{N}-[4-chloro-3-(cyclohexoxycarbonyl)phenyl]-2-fluoro-benzenecarboximidothioic acid

SMILES c1ccc(c(c1)C(=Nc2ccc(c(c2)C(=O)OC3CCCCC3)Cl)S)F

Canonical_SMILES O=C(c1cc(ccc1Cl)/N=C(c1ccccc1F)/S)OC1CCCCC1

InChI 1/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)/f/h26H

InChI_3D 1S/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)

AuxInfo 1/1/N:15,16,17,1,2,18,19,3,5,4,6,7,10,20,8,9,12,11,13,14,26,24,21,22,23,25/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNOOFSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;s15;s15;s16;s17;s18s19;s10w13;d14;s14s20;s11;s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;4.3391,3.4951,0;4.3302,1.49,0;.8675,1.5027,0;5.2022,1.99,0;3.467,1.995,0;0,2.0104,0;5.2111,2.9951,0;1.735,2.0001,0;6.0652,1.4849,0;10.4258,1.4371,0;9.7882,2.2076,0;10.0828,.4978,0;8.7976,2.0369,0;9.0921,.3271,0;8.4445,1.0958,0;2.5995,1.4976,0;6.0593,.4849,0;6.9342,1.9798,0;0,3.0104,0;1.7379,3.0001,0;6.0786,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;4.3391,3.9951,0;4.328,.99,0;10.858,1.1859,0;10.749,1.8186,0;10.2227,2.455,0;9.6195,2.6783,0;10.0813,-.0022,0;10.575,.41,0;8.8005,2.5369,0;8.3059,2.1276,0;8.6591,.0771,0;9.2622,-.1431,0;8.1224,.7134,0;1.3057,3.2514,0;

Duplicates CHEMBL100608_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.sdf

Formula	C₂₀H₁₉ClFNO₂S
MW	391.89
InChIKey	XYWZWVJNEDAVQZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	5.9767
PSA	77.46
MR	106.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.10085
PM7_Total_Energy_ev	-4399.23115
PM7_Electronic_Energy_ev	-35524.98619
PM7_Dipole_Debye	4.83555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	358.27
PM7_COSMO_Volue_cubic_ang	454.34
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.1717530571873875
OPENEYE_Name	(1~{E})-~{N}-[4-chloro-3-(cyclohexoxycarbonyl)phenyl]-2-fluoro-benzenecarboximidothioic acid
SMILES	c1ccc(c(c1)C(=Nc2ccc(c(c2)C(=O)OC3CCCCC3)Cl)S)F
Canonical_SMILES	O=C(c1cc(ccc1Cl)/N=C(c1ccccc1F)/S)OC1CCCCC1
InChI	1/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)/f/h26H
InChI_3D	1S/C20H19ClFNO2S/c21-17-11-10-13(23-19(26)15-8-4-5-9-18(15)22)12-16(17)20(24)25-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,23,26)
AuxInfo	1/1/N:15,16,17,1,2,18,19,3,5,4,6,7,10,20,8,9,12,11,13,14,26,24,21,22,23,25/E:(2,3)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNOOFSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;s15;s15;s16;s17;s18s19;s10w13;d14;s14s20;s11;s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;4.3391,3.4951,0;4.3302,1.49,0;.8675,1.5027,0;5.2022,1.99,0;3.467,1.995,0;0,2.0104,0;5.2111,2.9951,0;1.735,2.0001,0;6.0652,1.4849,0;10.4258,1.4371,0;9.7882,2.2076,0;10.0828,.4978,0;8.7976,2.0369,0;9.0921,.3271,0;8.4445,1.0958,0;2.5995,1.4976,0;6.0593,.4849,0;6.9342,1.9798,0;0,3.0104,0;1.7379,3.0001,0;6.0786,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;4.3391,3.9951,0;4.328,.99,0;10.858,1.1859,0;10.749,1.8186,0;10.2227,2.455,0;9.6195,2.6783,0;10.0813,-.0022,0;10.575,.41,0;8.8005,2.5369,0;8.3059,2.1276,0;8.6591,.0771,0;9.2622,-.1431,0;8.1224,.7134,0;1.3057,3.2514,0;
Duplicates	CHEMBL100608_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100608_t0.sdf