CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193862 (2536414)

Formula C₁₆H₉F₄N₃O₄

MW 383.26

InChIKey MCKOVZZCGOMMIB-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.0102

PSA 104.19

MR 85.7639

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.6039

PM7_Total_Energy_ev -5688.66195

PM7_Electronic_Energy_ev -37601.81833

PM7_Dipole_Debye 6.10099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 337.8

PM7_COSMO_Volue_cubic_ang 379.13

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.791822592873389

OPENEYE_Name ~{N}-[7-fluoro-2,3-dioxo-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-hydroxy-benzamide

SMILES c1ccc(c(c1)C(=O)Nn2c3cc(c(cc3[nH]c(=O)c2=O)C(F)(F)F)F)O

Canonical_SMILES O=C(c1ccccc1O)Nn1c(=O)c(=O)[nH]c2c1cc(F)c(c2)C(F)(F)F

InChI 1/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)/f/h21-22H

InChI_3D 1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,15,13,14,16,24,25,26,27,17,19,18,23,22,20,21/E:(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s6d9;d4s7;d6s8;;s13;s7;s8;s9s13;s10s14;s15s18;d13;d14;d15;s11;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s17;s19;s23;/rC:4.3414,-5.5049,0;3.4782,-6.0098,0;4.3415,-4.5048,0;2.6063,-5.5097,0;.8679,.5078,0;.8679,-1.5035,0;3.4695,-4.0047,0;;1.7358,0,0;1.7371,-1.0057,0;2.5975,-4.5046,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;-.8675,.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;2.6037,-2.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;4.3357,-2.5048,0;1.7301,-4.0071,0;-.8653,-1.5069,0;-1.365,-.37,0;-.37,1.365,0;-1.7349,.995,0;4.7751,-5.7536,0;3.4804,-6.5098,0;4.7741,-4.2542,0;2.1747,-5.7622,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.1706,-2.7545,0;1.2978,-4.2583,0;

Duplicates CHEMBL5193862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.sdf

Formula	C₁₆H₉F₄N₃O₄
MW	383.26
InChIKey	MCKOVZZCGOMMIB-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.0102
PSA	104.19
MR	85.7639
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.6039
PM7_Total_Energy_ev	-5688.66195
PM7_Electronic_Energy_ev	-37601.81833
PM7_Dipole_Debye	6.10099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	337.8
PM7_COSMO_Volue_cubic_ang	379.13
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.791822592873389
OPENEYE_Name	~{N}-[7-fluoro-2,3-dioxo-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)Nn2c3cc(c(cc3[nH]c(=O)c2=O)C(F)(F)F)F)O
Canonical_SMILES	O=C(c1ccccc1O)Nn1c(=O)c(=O)[nH]c2c1cc(F)c(c2)C(F)(F)F
InChI	1/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)/f/h21-22H
InChI_3D	1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,15,13,14,16,24,25,26,27,17,19,18,23,22,20,21/E:(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s6d9;d4s7;d6s8;;s13;s7;s8;s9s13;s10s14;s15s18;d13;d14;d15;s11;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s17;s19;s23;/rC:4.3414,-5.5049,0;3.4782,-6.0098,0;4.3415,-4.5048,0;2.6063,-5.5097,0;.8679,.5078,0;.8679,-1.5035,0;3.4695,-4.0047,0;;1.7358,0,0;1.7371,-1.0057,0;2.5975,-4.5046,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;-.8675,.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;2.6037,-2.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;4.3357,-2.5048,0;1.7301,-4.0071,0;-.8653,-1.5069,0;-1.365,-.37,0;-.37,1.365,0;-1.7349,.995,0;4.7751,-5.7536,0;3.4804,-6.5098,0;4.7741,-4.2542,0;2.1747,-5.7622,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.1706,-2.7545,0;1.2978,-4.2583,0;
Duplicates	CHEMBL5193862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193862.sdf