CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100999_t1 (1056)

Formula C₁₃H₈F₃N₃O₂

MW 295.22

InChIKey XUWFJCUJONNLMK-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.0259

PSA 70.65

MR 69.5184

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.08713

PM7_Total_Energy_ev -4250.8939

PM7_Electronic_Energy_ev -25267.99255

PM7_Dipole_Debye 2.79244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -1.811

PM7_COSMO_Area_square_ang 276.21

PM7_COSMO_Volue_cubic_ang 299.47

PM7_Electron_Affinity_ev 1.811

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -5.701

PM7_Electronigativity_ev 5.701

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 4.177557969151671

OPENEYE_Name 5-pyrrol-1-yl-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

SMILES c1ccn(c1)c2cc(cc3c2[nH]c(=O)c(=O)[nH]3)C(F)(F)F

Canonical_SMILES O=c1[nH]c2c([nH]c1=O)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/h17-18H

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;s8s11;s9s12;s5s6s10;d11;d12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s14;s15;/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;2.6037,-2.0046,0;2.5999,1.0067,0;

Duplicates CHEMBL100999_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.sdf

Formula	C₁₃H₈F₃N₃O₂
MW	295.22
InChIKey	XUWFJCUJONNLMK-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.0259
PSA	70.65
MR	69.5184
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.08713
PM7_Total_Energy_ev	-4250.8939
PM7_Electronic_Energy_ev	-25267.99255
PM7_Dipole_Debye	2.79244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-1.811
PM7_COSMO_Area_square_ang	276.21
PM7_COSMO_Volue_cubic_ang	299.47
PM7_Electron_Affinity_ev	1.811
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-5.701
PM7_Electronigativity_ev	5.701
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	4.177557969151671
OPENEYE_Name	5-pyrrol-1-yl-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILES	c1ccn(c1)c2cc(cc3c2[nH]c(=O)c(=O)[nH]3)C(F)(F)F
Canonical_SMILES	O=c1[nH]c2c([nH]c1=O)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/h17-18H
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;s8s11;s9s12;s5s6s10;d11;d12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s14;s15;/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;2.6037,-2.0046,0;2.5999,1.0067,0;
Duplicates	CHEMBL100999_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100999_t1.sdf