CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109207_t1 (9879)

Formula C₁₁H₈Cl₂N₄O

MW 283.12

InChIKey WFYBMPUPRLPKIT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 2

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 3.54

logP 2.44

PSA 63.05

MR 70.9067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.28523

PM7_Total_Energy_ev -3031.88038

PM7_Electronic_Energy_ev -18962.99125

PM7_Dipole_Debye 5.82874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 263.85

PM7_COSMO_Volue_cubic_ang 285.63

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.7245

PM7_Electronigativity_ev 5.7245

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 4.126671735297822

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

SMILES c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnc3CC

Canonical_SMILES CCc1nnc2n1c1cc(Cl)c(cc1[nH]c2=O)Cl

InChI 1/C11H8Cl2N4O/c1-2-9-15-16-10-11(18)14-7-3-5(12)6(13)4-8(7)17(9)10/h3-4H,2H2,1H3,(H,14,18)/f/h14H

InChI_3D 1S/C11H8Cl2N4O/c1-2-9-15-16-10-11(18)14-7-3-5(12)6(13)4-8(7)17(9)10/h3-4H,2H2,1H3,(H,14,18)

AuxInfo 1/1/N:10,11,1,2,5,6,3,4,8,7,9,17,18,14,13,12,15,16/F:m/rA:26nCCCCCCCCCCCNNNNOClClHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s7;;s8s10;d7;d8s12;s3s9;s4s7s8;d9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s14;/rC:.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;1.4805,3.9881,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;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;1.8531,4.3215,0;1.1078,3.6548,0;1.1471,4.3608,0;2.5199,3.5763,0;1.7746,2.9095,0;2.6037,-.9989,0;

Duplicates CHEMBL109207_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.sdf

Formula	C₁₁H₈Cl₂N₄O
MW	283.12
InChIKey	WFYBMPUPRLPKIT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	2
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	3.54
logP	2.44
PSA	63.05
MR	70.9067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.28523
PM7_Total_Energy_ev	-3031.88038
PM7_Electronic_Energy_ev	-18962.99125
PM7_Dipole_Debye	5.82874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	263.85
PM7_COSMO_Volue_cubic_ang	285.63
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.7245
PM7_Electronigativity_ev	5.7245
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	4.126671735297822
OPENEYE_Name	7,8-dichloro-1-ethyl-5~{H}-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILES	c1c2c(cc(c1Cl)Cl)n3c(c(=O)[nH]2)nnc3CC
Canonical_SMILES	CCc1nnc2n1c1cc(Cl)c(cc1[nH]c2=O)Cl
InChI	1/C11H8Cl2N4O/c1-2-9-15-16-10-11(18)14-7-3-5(12)6(13)4-8(7)17(9)10/h3-4H,2H2,1H3,(H,14,18)/f/h14H
InChI_3D	1S/C11H8Cl2N4O/c1-2-9-15-16-10-11(18)14-7-3-5(12)6(13)4-8(7)17(9)10/h3-4H,2H2,1H3,(H,14,18)
AuxInfo	1/1/N:10,11,1,2,5,6,3,4,8,7,9,17,18,14,13,12,15,16/F:m/rA:26nCCCCCCCCCCCNNNNOClClHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s7;;s8s10;d7;d8s12;s3s9;s4s7s8;d9;s5;s6;s1;s2;s10;s10;s10;s11;s11;s14;/rC:.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;1.4805,3.9881,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;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;1.8531,4.3215,0;1.1078,3.6548,0;1.1471,4.3608,0;2.5199,3.5763,0;1.7746,2.9095,0;2.6037,-.9989,0;
Duplicates	CHEMBL109207_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109207_t1.sdf