CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187805 (2529741)

Formula C₁₉H₂₃FN₂O₂S

MW 362.46

InChIKey HFXPDRGLONRRRT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.6341

PSA 79.46

MR 97.9817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.99573

PM7_Total_Energy_ev -4250.22769

PM7_Electronic_Energy_ev -31997.62181

PM7_Dipole_Debye 3.55647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 379.19

PM7_COSMO_Volue_cubic_ang 435

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.271537050898204

OPENEYE_Name cyclohexyl ~{N}-[1-[2-(4-fluorophenyl)thiazol-4-yl]-1-methyl-ethyl]carbamate

SMILES c1cc(ccc1c2nc(cs2)C(C)(C)NC(=O)OC3CCCCC3)F

Canonical_SMILES O=C(NC(c1csc(n1)c1ccc(cc1)F)(C)C)OC1CCCCC1

InChI 1/C19H23FN2O2S/c1-19(2,22-18(23)24-15-6-4-3-5-7-15)16-12-25-17(21-16)13-8-10-14(20)11-9-13/h8-12,15H,3-7H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H23FN2O2S/c1-19(2,22-18(23)24-15-6-4-3-5-7-15)16-12-25-17(21-16)13-8-10-14(20)11-9-13/h8-12,15H,3-7H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,11,12,13,14,15,1,2,3,4,5,6,7,16,8,9,10,19,24,20,21,22,23,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;;;s11;s11;s12;s13;s14s15;;;s8s17s18;s8d9;s10s19;d10;s10s16;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s21;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-2.1721,-1.5106,0;-6.1671,-3.2589,0;-5.2693,-3.6993,0;-6.2404,-2.2616,0;-4.4363,-3.1367,0;-5.4074,-1.6989,0;-4.5011,-2.1336,0;.2194,-1.3971,0;-1.3971,-.2194,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;-2.5776,-.5965,0;-2.761,-2.3189,0;5.1289,2.1861,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-6.6644,-3.2074,0;-6.3051,-3.7395,0;-5.5637,-4.1034,0;-4.9221,-4.0591,0;-6.4445,-1.8051,0;-6.7252,-2.3838,0;-4.2335,-3.5937,0;-3.9507,-3.0173,0;-5.1154,-1.2931,0;-5.7557,-1.3402,0;-4.3646,-1.6526,0;.5138,-.993,0;-.0751,-1.8012,0;.6235,-1.6915,0;-1.1027,.1847,0;-1.6915,-.6235,0;-1.8012,.0751,0;-.975,-2.0735,0;

Duplicates CHEMBL5187805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.sdf

Formula	C₁₉H₂₃FN₂O₂S
MW	362.46
InChIKey	HFXPDRGLONRRRT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.6341
PSA	79.46
MR	97.9817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.99573
PM7_Total_Energy_ev	-4250.22769
PM7_Electronic_Energy_ev	-31997.62181
PM7_Dipole_Debye	3.55647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	379.19
PM7_COSMO_Volue_cubic_ang	435
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.271537050898204
OPENEYE_Name	cyclohexyl ~{N}-[1-[2-(4-fluorophenyl)thiazol-4-yl]-1-methyl-ethyl]carbamate
SMILES	c1cc(ccc1c2nc(cs2)C(C)(C)NC(=O)OC3CCCCC3)F
Canonical_SMILES	O=C(NC(c1csc(n1)c1ccc(cc1)F)(C)C)OC1CCCCC1
InChI	1/C19H23FN2O2S/c1-19(2,22-18(23)24-15-6-4-3-5-7-15)16-12-25-17(21-16)13-8-10-14(20)11-9-13/h8-12,15H,3-7H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H23FN2O2S/c1-19(2,22-18(23)24-15-6-4-3-5-7-15)16-12-25-17(21-16)13-8-10-14(20)11-9-13/h8-12,15H,3-7H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,11,12,13,14,15,1,2,3,4,5,6,7,16,8,9,10,19,24,20,21,22,23,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;;;s11;s11;s12;s13;s14s15;;;s8s17s18;s8d9;s10s19;d10;s10s16;s7;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s21;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-2.1721,-1.5106,0;-6.1671,-3.2589,0;-5.2693,-3.6993,0;-6.2404,-2.2616,0;-4.4363,-3.1367,0;-5.4074,-1.6989,0;-4.5011,-2.1336,0;.2194,-1.3971,0;-1.3971,-.2194,0;-.5889,-.8082,0;1.0014,0,0;-1.1777,-1.6165,0;-2.5776,-.5965,0;-2.761,-2.3189,0;5.1289,2.1861,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-6.6644,-3.2074,0;-6.3051,-3.7395,0;-5.5637,-4.1034,0;-4.9221,-4.0591,0;-6.4445,-1.8051,0;-6.7252,-2.3838,0;-4.2335,-3.5937,0;-3.9507,-3.0173,0;-5.1154,-1.2931,0;-5.7557,-1.3402,0;-4.3646,-1.6526,0;.5138,-.993,0;-.0751,-1.8012,0;.6235,-1.6915,0;-1.1027,.1847,0;-1.6915,-.6235,0;-1.8012,.0751,0;-.975,-2.0735,0;
Duplicates	CHEMBL5187805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187805.sdf