CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111949 (13063)

Formula C₁₁H₁₀ClN₃O

MW 235.67

InChIKey PJZJQGCCUDQKRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.567

PSA 47.78

MR 61.9245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.63623

PM7_Total_Energy_ev -2606.13518

PM7_Electronic_Energy_ev -15301.75614

PM7_Dipole_Debye 2.41863

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 252.98

PM7_COSMO_Volue_cubic_ang 263.94

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.3852107193563654

OPENEYE_Name 1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone

SMILES c1cc(ccc1c2nc(n(n2)C(=O)C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1nn(c(n1)C)C(=O)C

InChI 1/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3

InChI_3D 1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,8,9,5,6,7,16,12,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s7d8;d7;s8s9s13;d9;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-2.9726,1.4919,0;.363,3.0439,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.369,3.0413,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;.6137,2.6113,0;.1124,3.4766,0;.7957,3.2946,0;

Duplicates CHEMBL111949

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.sdf

Formula	C₁₁H₁₀ClN₃O
MW	235.67
InChIKey	PJZJQGCCUDQKRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.567
PSA	47.78
MR	61.9245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.63623
PM7_Total_Energy_ev	-2606.13518
PM7_Electronic_Energy_ev	-15301.75614
PM7_Dipole_Debye	2.41863
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	252.98
PM7_COSMO_Volue_cubic_ang	263.94
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.3852107193563654
OPENEYE_Name	1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone
SMILES	c1cc(ccc1c2nc(n(n2)C(=O)C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nn(c(n1)C)C(=O)C
InChI	1/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
InChI_3D	1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,8,9,5,6,7,16,12,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s7d8;d7;s8s9s13;d9;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-2.9726,1.4919,0;.363,3.0439,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-1.369,3.0413,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-3.1269,1.0163,0;-2.8183,1.9675,0;-3.4482,1.6462,0;.6137,2.6113,0;.1124,3.4766,0;.7957,3.2946,0;
Duplicates	CHEMBL111949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111949.sdf