CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112431_t1 (13631)

Formula C₉H₄F₂N₄O

MW 222.16

InChIKey NUDJHGKKHGNTPF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 0.849

PSA 63.05

MR 51.0297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.57645

PM7_Total_Energy_ev -3129.14436

PM7_Electronic_Energy_ev -16104.49646

PM7_Dipole_Debye 6.23606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -1.892

PM7_COSMO_Area_square_ang 208.95

PM7_COSMO_Volue_cubic_ang 217

PM7_Electron_Affinity_ev 1.892

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.9145

PM7_Electronigativity_ev 5.9145

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 4.348205127408328

OPENEYE_Name 7,8-difluoro-5~{H}-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

SMILES c1c2c(cc(c1F)F)n3cnnc3c(=O)[nH]2

Canonical_SMILES Fc1cc2c(cc1F)[nH]c(=O)c1n2cnn1

InChI 1/C9H4F2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)/f/h13H

InChI_3D 1S/C9H4F2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,16,10,12,11,13,14/F:m/rA:20nCCCCCCCCCNNNNOFFHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;d3;d8s10;s4s9;s3s5s8;d9;s6;s7;s1;s2;s3;s12;/rC:.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;.8677,-.9978,0;.8679,2.0134,0;2.4806,2.8702,0;2.6037,-.9989,0;

Duplicates CHEMBL112431_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.sdf

Formula	C₉H₄F₂N₄O
MW	222.16
InChIKey	NUDJHGKKHGNTPF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	0.849
PSA	63.05
MR	51.0297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.57645
PM7_Total_Energy_ev	-3129.14436
PM7_Electronic_Energy_ev	-16104.49646
PM7_Dipole_Debye	6.23606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-1.892
PM7_COSMO_Area_square_ang	208.95
PM7_COSMO_Volue_cubic_ang	217
PM7_Electron_Affinity_ev	1.892
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.9145
PM7_Electronigativity_ev	5.9145
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	4.348205127408328
OPENEYE_Name	7,8-difluoro-5~{H}-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILES	c1c2c(cc(c1F)F)n3cnnc3c(=O)[nH]2
Canonical_SMILES	Fc1cc2c(cc1F)[nH]c(=O)c1n2cnn1
InChI	1/C9H4F2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)/f/h13H
InChI_3D	1S/C9H4F2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,16,10,12,11,13,14/F:m/rA:20nCCCCCCCCCNNNNOFFHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;d3;d8s10;s4s9;s3s5s8;d9;s6;s7;s1;s2;s3;s12;/rC:.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;.8677,-.9978,0;.8679,2.0134,0;2.4806,2.8702,0;2.6037,-.9989,0;
Duplicates	CHEMBL112431_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112431_t1.sdf