CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2943 (930)

Formula C₁₅H₁₃Cl₂N₃O₂

MW 338.19

InChIKey XOEMATDHVZOBSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 2.6891

PSA 49.05

MR 85.84

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.73093

PM7_Total_Energy_ev -3698.02737

PM7_Electronic_Energy_ev -25805.65738

PM7_Dipole_Debye 7.0993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 331.6

PM7_COSMO_Volue_cubic_ang 364.86

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.773051654434631

OPENEYE_Name 2-(2,4-dichloro-5-prop-2-ynoxy-phenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES C#CCOc1cc(c(cc1Cl)Cl)n2c(=O)n3c(n2)CCCC3

Canonical_SMILES C#CCOc1cc(c(cc1Cl)Cl)n1nc2n(c1=O)CCCC2

InChI 1/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2

InChI_3D 1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2

AuxInfo 1/0/N:1,2,12,13,11,14,15,4,3,7,8,5,6,9,10,21,22,16,18,17,19,20/rA:35nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4s5;s4d6;;;s9;s11;s12;s13;s2;d9;s5s10s16;s9s10s14;d10;s6s15;s7;s8;s1;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.778,4.8309,0;5.2806,3.9664,0;4.7832,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;5.7884,1.3698,0;4.7833,-.3652,0;6.2962,.5024,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.7832,3.1019,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;3.0029,2.2678,0;6.2858,2.2374,0;4.2821,-1.2305,0;7.2962,.5024,0;4.5267,5.2632,0;4.5326,1.8024,0;6.0373,-.7989,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;6.2155,3.3532,0;5.351,2.8506,0;

Duplicates ChEBI2943

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.sdf

Formula	C₁₅H₁₃Cl₂N₃O₂
MW	338.19
InChIKey	XOEMATDHVZOBSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	2.6891
PSA	49.05
MR	85.84
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.73093
PM7_Total_Energy_ev	-3698.02737
PM7_Electronic_Energy_ev	-25805.65738
PM7_Dipole_Debye	7.0993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	331.6
PM7_COSMO_Volue_cubic_ang	364.86
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.773051654434631
OPENEYE_Name	2-(2,4-dichloro-5-prop-2-ynoxy-phenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	C#CCOc1cc(c(cc1Cl)Cl)n2c(=O)n3c(n2)CCCC3
Canonical_SMILES	C#CCOc1cc(c(cc1Cl)Cl)n1nc2n(c1=O)CCCC2
InChI	1/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2
InChI_3D	1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2
AuxInfo	1/0/N:1,2,12,13,11,14,15,4,3,7,8,5,6,9,10,21,22,16,18,17,19,20/rA:35nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4s5;s4d6;;;s9;s11;s12;s13;s2;d9;s5s10s16;s9s10s14;d10;s6s15;s7;s8;s1;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.778,4.8309,0;5.2806,3.9664,0;4.7832,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;5.7884,1.3698,0;4.7833,-.3652,0;6.2962,.5024,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.7832,3.1019,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;3.0029,2.2678,0;6.2858,2.2374,0;4.2821,-1.2305,0;7.2962,.5024,0;4.5267,5.2632,0;4.5326,1.8024,0;6.0373,-.7989,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;6.2155,3.3532,0;5.351,2.8506,0;
Duplicates	ChEBI2943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2943.sdf