CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197254 (2540115)

Formula C₁₃H₁₀Cl₂F₃N₃O₂

MW 368.15

InChIKey YIOMDUBWWASMPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.8967

PSA 60.17

MR 75.9388

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.32547

PM7_Total_Energy_ev -4809.52479

PM7_Electronic_Energy_ev -30113.37301

PM7_Dipole_Debye 6.41308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -1.911

PM7_COSMO_Area_square_ang 318.19

PM7_COSMO_Volue_cubic_ang 360.07

PM7_Electron_Affinity_ev 1.911

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.9955

PM7_Electronigativity_ev 5.9955

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 4.4002962724935735

OPENEYE_Name 3-[[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]oxetan-3-ol

SMILES c1cc(c(c(c1n2cc(nn2)CC3(COC3)O)Cl)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(c(c1C(F)(F)F)Cl)n1nnc(c1)CC1(O)COC1

InChI 1/C13H10Cl2F3N3O2/c14-8-1-2-9(11(15)10(8)13(16,17)18)21-4-7(19-20-21)3-12(22)5-23-6-12/h1-2,4,22H,3,5-6H2

InChI_3D 1S/C13H10Cl2F3N3O2/c14-8-1-2-9(11(15)10(8)13(16,17)18)21-4-7(19-20-21)3-12(22)5-23-6-12/h1-2,4,22H,3,5-6H2

AuxInfo 1/0/N:2,1,12,3,9,10,8,6,5,4,7,11,13,22,23,19,20,21,14,15,16,18,17/E:(5,6)(16,17,18)/rA:33nCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;;;s9s10;s8s11;s4;s8;d14;s3s5s15;s9s10;s11;s13;s13;s13;s6;s7;s1;s2;s3;s9;s9;s10;s10;s12;s12;s18;/rC:1.677,2.0922,0;1.6755,3.0922,0;;-.0596,3.0946,0;.8058,1.5908,0;.8117,3.5959,0;-.067,2.0895,0;.3065,-.9518,0;-1.9016,-3.9826,0;-2.121,-2.5857,0;-1.3128,-3.1745,0;-.2823,-1.76,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.7098,-3.3939,0;-.5046,-3.7633,0;-1.4272,2.7345,0;-.4196,4.4622,0;-1.7873,4.1021,0;.8145,4.5959,0;-.9337,1.5907,0;2.11,1.8422,0;2.1089,3.3416,0;-.4756,.1543,0;-1.4975,-4.2771,0;-2.196,-4.3868,0;-2.5251,-2.2913,0;-1.8266,-2.1816,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.0475,-3.5606,0;

Duplicates CHEMBL5197254

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.sdf

Formula	C₁₃H₁₀Cl₂F₃N₃O₂
MW	368.15
InChIKey	YIOMDUBWWASMPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.8967
PSA	60.17
MR	75.9388
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.32547
PM7_Total_Energy_ev	-4809.52479
PM7_Electronic_Energy_ev	-30113.37301
PM7_Dipole_Debye	6.41308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-1.911
PM7_COSMO_Area_square_ang	318.19
PM7_COSMO_Volue_cubic_ang	360.07
PM7_Electron_Affinity_ev	1.911
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.9955
PM7_Electronigativity_ev	5.9955
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	4.4002962724935735
OPENEYE_Name	3-[[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]oxetan-3-ol
SMILES	c1cc(c(c(c1n2cc(nn2)CC3(COC3)O)Cl)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(c(c1C(F)(F)F)Cl)n1nnc(c1)CC1(O)COC1
InChI	1/C13H10Cl2F3N3O2/c14-8-1-2-9(11(15)10(8)13(16,17)18)21-4-7(19-20-21)3-12(22)5-23-6-12/h1-2,4,22H,3,5-6H2
InChI_3D	1S/C13H10Cl2F3N3O2/c14-8-1-2-9(11(15)10(8)13(16,17)18)21-4-7(19-20-21)3-12(22)5-23-6-12/h1-2,4,22H,3,5-6H2
AuxInfo	1/0/N:2,1,12,3,9,10,8,6,5,4,7,11,13,22,23,19,20,21,14,15,16,18,17/E:(5,6)(16,17,18)/rA:33nCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;;;s9s10;s8s11;s4;s8;d14;s3s5s15;s9s10;s11;s13;s13;s13;s6;s7;s1;s2;s3;s9;s9;s10;s10;s12;s12;s18;/rC:1.677,2.0922,0;1.6755,3.0922,0;;-.0596,3.0946,0;.8058,1.5908,0;.8117,3.5959,0;-.067,2.0895,0;.3065,-.9518,0;-1.9016,-3.9826,0;-2.121,-2.5857,0;-1.3128,-3.1745,0;-.2823,-1.76,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.7098,-3.3939,0;-.5046,-3.7633,0;-1.4272,2.7345,0;-.4196,4.4622,0;-1.7873,4.1021,0;.8145,4.5959,0;-.9337,1.5907,0;2.11,1.8422,0;2.1089,3.3416,0;-.4756,.1543,0;-1.4975,-4.2771,0;-2.196,-4.3868,0;-2.5251,-2.2913,0;-1.8266,-2.1816,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.0475,-3.5606,0;
Duplicates	CHEMBL5197254
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197254.sdf