CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187916 (2529857)

Formula C₂₂H₁₆F₃NO₅

MW 431.37

InChIKey MFYVXKJBWUVUCP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

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 4.34

logP 4.7618

PSA 89.37

MR 108.857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.23972

PM7_Total_Energy_ev -5978.26936

PM7_Electronic_Energy_ev -47335.80791

PM7_Dipole_Debye 6.22745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.937

PM7_COSMO_Area_square_ang 375.59

PM7_COSMO_Volue_cubic_ang 458.77

PM7_Electron_Affinity_ev 1.937

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 4.313179247168554

OPENEYE_Name ~{tert}-butyl 2,5-dioxo-4-(trifluoromethyl)-1~{H}-chromeno[3,4-f]quinoline-10-carboxylate

SMILES c1cc(c2c3ccc4c(c3c(=O)oc2c1)c(cc(=O)[nH]4)C(F)(F)F)C(=O)OC(C)(C)C

Canonical_SMILES O=C(c1cccc2c1c1ccc3c(c1c(=O)o2)c(cc(=O)[nH]3)C(F)(F)F)OC(C)(C)C

InChI 1/C22H16F3NO5/c1-21(2,3)31-19(28)11-5-4-6-14-16(11)10-7-8-13-18(17(10)20(29)30-14)12(22(23,24)25)9-15(27)26-13/h4-9H,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H16F3NO5/c1-21(2,3)31-19(28)11-5-4-6-14-16(11)10-7-8-13-18(17(10)20(29)30-14)12(22(23,24)25)9-15(27)26-13/h4-9H,1-3H3,(H,26,27)

AuxInfo 1/1/N:18,19,20,1,3,5,2,4,13,6,10,14,11,12,16,7,8,9,17,15,22,21,29,30,31,23,25,26,24,27,28/E:(1,2,3)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;d6;s8;s3d7;s4d9;d5s7;;s9d13;s8;s13;s10;;;;s14;s18s19s20;s11s16;d15;d16;d17;s12s15;s17s22;s21;s21;s21;s1;s2;s3;s4;s5;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:;2.6175,2.5304,0;.0014,1.016,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;3.5013,1.0306,0;4.3646,1.54,0;.8755,1.5228,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;.8702,3.2728,0;-.0034,5.7701,0;.9996,4.7732,0;-1.0004,4.7671,0;5.2444,-.7072,0;-.0004,4.7702,0;5.2235,3.0515,0;4.3805,-.4849,0;6.9569,3.0663,0;1.7347,3.7754,0;2.6335,-.4996,0;.0026,3.7702,0;6.2444,-.7023,0;4.2444,-.7121,0;5.2493,-1.7072,0;-.4332,-.2496,0;2.182,2.776,0;-.4317,1.2659,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;-.5034,5.7686,0;.4966,5.7717,0;-.005,6.2701,0;.9981,5.2732,0;1.0011,4.2732,0;1.4996,4.7747,0;-.9989,4.2671,0;-1.0019,5.2671,0;-1.5004,4.7656,0;5.2195,3.5515,0;

Duplicates CHEMBL5187916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.sdf

Formula	C₂₂H₁₆F₃NO₅
MW	431.37
InChIKey	MFYVXKJBWUVUCP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
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	4.34
logP	4.7618
PSA	89.37
MR	108.857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.23972
PM7_Total_Energy_ev	-5978.26936
PM7_Electronic_Energy_ev	-47335.80791
PM7_Dipole_Debye	6.22745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.937
PM7_COSMO_Area_square_ang	375.59
PM7_COSMO_Volue_cubic_ang	458.77
PM7_Electron_Affinity_ev	1.937
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	4.313179247168554
OPENEYE_Name	~{tert}-butyl 2,5-dioxo-4-(trifluoromethyl)-1~{H}-chromeno[3,4-f]quinoline-10-carboxylate
SMILES	c1cc(c2c3ccc4c(c3c(=O)oc2c1)c(cc(=O)[nH]4)C(F)(F)F)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1cccc2c1c1ccc3c(c1c(=O)o2)c(cc(=O)[nH]3)C(F)(F)F)OC(C)(C)C
InChI	1/C22H16F3NO5/c1-21(2,3)31-19(28)11-5-4-6-14-16(11)10-7-8-13-18(17(10)20(29)30-14)12(22(23,24)25)9-15(27)26-13/h4-9H,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H16F3NO5/c1-21(2,3)31-19(28)11-5-4-6-14-16(11)10-7-8-13-18(17(10)20(29)30-14)12(22(23,24)25)9-15(27)26-13/h4-9H,1-3H3,(H,26,27)
AuxInfo	1/1/N:18,19,20,1,3,5,2,4,13,6,10,14,11,12,16,7,8,9,17,15,22,21,29,30,31,23,25,26,24,27,28/E:(1,2,3)(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;d6;s8;s3d7;s4d9;d5s7;;s9d13;s8;s13;s10;;;;s14;s18s19s20;s11s16;d15;d16;d17;s12s15;s17s22;s21;s21;s21;s1;s2;s3;s4;s5;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:;2.6175,2.5304,0;.0014,1.016,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;3.5013,1.0306,0;4.3646,1.54,0;.8755,1.5228,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;.8702,3.2728,0;-.0034,5.7701,0;.9996,4.7732,0;-1.0004,4.7671,0;5.2444,-.7072,0;-.0004,4.7702,0;5.2235,3.0515,0;4.3805,-.4849,0;6.9569,3.0663,0;1.7347,3.7754,0;2.6335,-.4996,0;.0026,3.7702,0;6.2444,-.7023,0;4.2444,-.7121,0;5.2493,-1.7072,0;-.4332,-.2496,0;2.182,2.776,0;-.4317,1.2659,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;-.5034,5.7686,0;.4966,5.7717,0;-.005,6.2701,0;.9981,5.2732,0;1.0011,4.2732,0;1.4996,4.7747,0;-.9989,4.2671,0;-1.0019,5.2671,0;-1.5004,4.7656,0;5.2195,3.5515,0;
Duplicates	CHEMBL5187916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187916.sdf