CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100999_t0 (1055)

Formula C₁₃H₈F₃N₃O₂

MW 295.22

InChIKey XUWFJCUJONNLMK-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.8505

PSA 71.17

MR 67.913

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.92591

PM7_Total_Energy_ev -4249.53903

PM7_Electronic_Energy_ev -25259.56394

PM7_Dipole_Debye 1.59247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -2.278

PM7_COSMO_Area_square_ang 275.75

PM7_COSMO_Volue_cubic_ang 297.4

PM7_Electron_Affinity_ev 2.278

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -5.7635

PM7_Electronigativity_ev 5.7635

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 4.765160271123225

OPENEYE_Name 5-pyrrol-1-yl-7-(trifluoromethyl)quinoxaline-2,3-diol

SMILES c1ccn(c1)c2cc(cc3c2nc(c(n3)O)O)C(F)(F)F

Canonical_SMILES Oc1nc2c(nc1O)cc(cc2n1cccc1)C(F)(F)F

InChI 1/C13H8F3N3O2/c14-13(15,16)7-5-8-10(18-12(21)11(20)17-8)9(6-7)19-3-1-2-4-19/h1-6H,(H,17,20)(H,18,21)/f/h20-21H

InChI_3D 1S/C13H8F3N3O2/c14-13(15,16)7-5-8-10(18-12(21)11(20)17-8)9(6-7)19-3-1-2-4-19/h1-6H,(H,17,20)(H,18,21)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,10,9,11,12,13,19,20,21,14,15,16,17,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNOOFFFHHHHHHHH/rB:s1;;;d1;d2;d3s4;s3;d8;d4s9;;s11;s7;s8d11;s9d12;s5s6s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s17;s18;/rC:1.3711,3.0496,0;.3696,3.0512,0;.8679,-1.5035,0;;1.6761,2.0974,0;.0563,2.0998,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;4.3408,-1.5036,0;4.3394,.5024,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;1.6661,3.4533,0;.0768,3.4565,0;.8677,-2.0035,0;-.4337,.2487,0;2.1515,1.9423,0;-.4197,1.9467,0;4.7738,-1.2537,0;4.3393,1.0024,0;

Duplicates CHEMBL100999_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.sdf

Formula	C₁₃H₈F₃N₃O₂
MW	295.22
InChIKey	XUWFJCUJONNLMK-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.8505
PSA	71.17
MR	67.913
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.92591
PM7_Total_Energy_ev	-4249.53903
PM7_Electronic_Energy_ev	-25259.56394
PM7_Dipole_Debye	1.59247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-2.278
PM7_COSMO_Area_square_ang	275.75
PM7_COSMO_Volue_cubic_ang	297.4
PM7_Electron_Affinity_ev	2.278
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-5.7635
PM7_Electronigativity_ev	5.7635
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	4.765160271123225
OPENEYE_Name	5-pyrrol-1-yl-7-(trifluoromethyl)quinoxaline-2,3-diol
SMILES	c1ccn(c1)c2cc(cc3c2nc(c(n3)O)O)C(F)(F)F
Canonical_SMILES	Oc1nc2c(nc1O)cc(cc2n1cccc1)C(F)(F)F
InChI	1/C13H8F3N3O2/c14-13(15,16)7-5-8-10(18-12(21)11(20)17-8)9(6-7)19-3-1-2-4-19/h1-6H,(H,17,20)(H,18,21)/f/h20-21H
InChI_3D	1S/C13H8F3N3O2/c14-13(15,16)7-5-8-10(18-12(21)11(20)17-8)9(6-7)19-3-1-2-4-19/h1-6H,(H,17,20)(H,18,21)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,10,9,11,12,13,19,20,21,14,15,16,17,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNOOFFFHHHHHHHH/rB:s1;;;d1;d2;d3s4;s3;d8;d4s9;;s11;s7;s8d11;s9d12;s5s6s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s17;s18;/rC:1.3711,3.0496,0;.3696,3.0512,0;.8679,-1.5035,0;;1.6761,2.0974,0;.0563,2.0998,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;4.3408,-1.5036,0;4.3394,.5024,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;1.6661,3.4533,0;.0768,3.4565,0;.8677,-2.0035,0;-.4337,.2487,0;2.1515,1.9423,0;-.4197,1.9467,0;4.7738,-1.2537,0;4.3393,1.0024,0;
Duplicates	CHEMBL100999_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t0.sdf