CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190817 (2533076)

Formula C₂₀H₁₁F₃N₂O₄S

MW 432.38

InChIKey JRBGRRIZDHSBQU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.1404

PSA 109.67

MR 104.489

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.79799

PM7_Total_Energy_ev -5730.90548

PM7_Electronic_Energy_ev -38532.62079

PM7_Dipole_Debye 7.60251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 400.24

PM7_COSMO_Volue_cubic_ang 441.92

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 3.693130260188504

OPENEYE_Name 4-oxo-~{N}-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc(cs3)c4ccc(cc4)OC(F)(F)F

Canonical_SMILES O=C(c1cc(=O)c2c(o1)cccc2)Nc1scc(n1)c1ccc(cc1)OC(F)(F)F

InChI 1/C20H11F3N2O4S/c21-20(22,23)29-12-7-5-11(6-8-12)14-10-30-19(24-14)25-18(27)17-9-15(26)13-3-1-2-4-16(13)28-17/h1-10H,(H,24,25,27)/f/h25H

InChI_3D 1S/C20H11F3N2O4S/c21-20(22,23)29-12-7-5-11(6-8-12)14-10-30-19(24-14)25-18(27)17-9-15(26)13-3-1-2-4-16(13)28-17/h1-10H,(H,24,25,27)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,16,9,10,13,11,14,17,12,18,19,15,20,27,28,29,21,22,23,24,25,26,30/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;s11s16;d16;s18;;s14d15;s15s19;d17;d19;s12s18;s13s20;s20;s20;s20;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;/rC:7.035,2.8074,0;6.8269,1.8235,0;-.1807,-1.7212,0;-1.583,-.6995,0;6.2888,3.474,0;5.8726,1.506,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;5.3368,3.1678,0;5.1271,2.183,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;-2.3977,-4.7616,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;4.1736,1.8683,0;-2.8032,-3.8475,0;-1.4836,-4.3561,0;-3.3118,-5.1671,0;-1.9922,-5.6757,0;.5007,1.5426,0;7.5102,2.9631,0;7.1998,1.4904,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3925,3.9632,0;5.7693,1.0168,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;3.2639,3.8654,0;2.6357,.9246,0;

Duplicates CHEMBL5190817

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.sdf

Formula	C₂₀H₁₁F₃N₂O₄S
MW	432.38
InChIKey	JRBGRRIZDHSBQU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.1404
PSA	109.67
MR	104.489
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.79799
PM7_Total_Energy_ev	-5730.90548
PM7_Electronic_Energy_ev	-38532.62079
PM7_Dipole_Debye	7.60251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	400.24
PM7_COSMO_Volue_cubic_ang	441.92
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	3.693130260188504
OPENEYE_Name	4-oxo-~{N}-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc(cs3)c4ccc(cc4)OC(F)(F)F
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1scc(n1)c1ccc(cc1)OC(F)(F)F
InChI	1/C20H11F3N2O4S/c21-20(22,23)29-12-7-5-11(6-8-12)14-10-30-19(24-14)25-18(27)17-9-15(26)13-3-1-2-4-16(13)28-17/h1-10H,(H,24,25,27)/f/h25H
InChI_3D	1S/C20H11F3N2O4S/c21-20(22,23)29-12-7-5-11(6-8-12)14-10-30-19(24-14)25-18(27)17-9-15(26)13-3-1-2-4-16(13)28-17/h1-10H,(H,24,25,27)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,16,9,10,13,11,14,17,12,18,19,15,20,27,28,29,21,22,23,24,25,26,30/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;s11s16;d16;s18;;s14d15;s15s19;d17;d19;s12s18;s13s20;s20;s20;s20;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;/rC:7.035,2.8074,0;6.8269,1.8235,0;-.1807,-1.7212,0;-1.583,-.6995,0;6.2888,3.474,0;5.8726,1.506,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;5.3368,3.1678,0;5.1271,2.183,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;-2.3977,-4.7616,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;4.1736,1.8683,0;-2.8032,-3.8475,0;-1.4836,-4.3561,0;-3.3118,-5.1671,0;-1.9922,-5.6757,0;.5007,1.5426,0;7.5102,2.9631,0;7.1998,1.4904,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3925,3.9632,0;5.7693,1.0168,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;3.2639,3.8654,0;2.6357,.9246,0;
Duplicates	CHEMBL5190817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190817.sdf