CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101103 (1172)

Formula C₁₆H₁₀ClF₃N₂O

MW 338.72

InChIKey SJUIMOBXGMTIDW-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.9171

PSA 38.05

MR 81.035

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.95412

PM7_Total_Energy_ev -4431.23942

PM7_Electronic_Energy_ev -28204.53772

PM7_Dipole_Debye 7.23913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 310.57

PM7_COSMO_Volue_cubic_ang 357.23

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.4656632898140165

OPENEYE_Name 4-chloro-2-[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenol

SMILES c1cc(ccc1c2nccn2c3cc(ccc3O)Cl)C(F)(F)F

Canonical_SMILES Clc1ccc(c(c1)n1ccnc1c1ccc(cc1)C(F)(F)F)O

InChI 1/C16H10ClF3N2O/c17-12-5-6-14(23)13(9-12)22-8-7-21-15(22)10-1-3-11(4-2-10)16(18,19)20/h1-9,23H

InChI_3D 1S/C16H10ClF3N2O/c17-12-5-6-14(23)13(9-12)22-8-7-21-15(22)10-1-3-11(4-2-10)16(18,19)20/h1-9,23H

AuxInfo 1/0/N:1,2,3,4,6,5,8,9,7,10,11,14,12,13,15,16,23,20,21,22,17,18,19/E:(1,2)(3,4)(18,19,20)/rA:33nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s7;s5d12;s6d7;s10;s11;s8d15;s9s12s15;s13;s16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:3.1845,2.469,0;3.7185,.8182,0;4.141,2.7783,0;4.6749,1.1275,0;-.3728,4.0426,0;.4962,4.5478,0;1.3682,3.0478,0;;-.3065,.9519,0;2.9782,1.4905,0;4.891,2.1092,0;.4992,2.5426,0;-.3669,3.0425,0;1.3711,4.0529,0;1.3131,.9519,0;5.8425,2.4169,0;1.0014,0,0;.5007,1.5426,0;-1.2315,2.54,0;5.5347,3.3684,0;6.1502,1.4655,0;6.7939,2.7247,0;2.2357,4.5555,0;2.8129,2.8035,0;3.6132,.3294,0;4.2441,3.2676,0;5.045,.7914,0;-.8069,4.2906,0;.4933,5.0477,0;1.8012,2.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;-1.23,2.04,0;

Duplicates CHEMBL101103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.sdf

Formula	C₁₆H₁₀ClF₃N₂O
MW	338.72
InChIKey	SJUIMOBXGMTIDW-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.9171
PSA	38.05
MR	81.035
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.95412
PM7_Total_Energy_ev	-4431.23942
PM7_Electronic_Energy_ev	-28204.53772
PM7_Dipole_Debye	7.23913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	310.57
PM7_COSMO_Volue_cubic_ang	357.23
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.4656632898140165
OPENEYE_Name	4-chloro-2-[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenol
SMILES	c1cc(ccc1c2nccn2c3cc(ccc3O)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(c(c1)n1ccnc1c1ccc(cc1)C(F)(F)F)O
InChI	1/C16H10ClF3N2O/c17-12-5-6-14(23)13(9-12)22-8-7-21-15(22)10-1-3-11(4-2-10)16(18,19)20/h1-9,23H
InChI_3D	1S/C16H10ClF3N2O/c17-12-5-6-14(23)13(9-12)22-8-7-21-15(22)10-1-3-11(4-2-10)16(18,19)20/h1-9,23H
AuxInfo	1/0/N:1,2,3,4,6,5,8,9,7,10,11,14,12,13,15,16,23,20,21,22,17,18,19/E:(1,2)(3,4)(18,19,20)/rA:33nCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s7;s5d12;s6d7;s10;s11;s8d15;s9s12s15;s13;s16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:3.1845,2.469,0;3.7185,.8182,0;4.141,2.7783,0;4.6749,1.1275,0;-.3728,4.0426,0;.4962,4.5478,0;1.3682,3.0478,0;;-.3065,.9519,0;2.9782,1.4905,0;4.891,2.1092,0;.4992,2.5426,0;-.3669,3.0425,0;1.3711,4.0529,0;1.3131,.9519,0;5.8425,2.4169,0;1.0014,0,0;.5007,1.5426,0;-1.2315,2.54,0;5.5347,3.3684,0;6.1502,1.4655,0;6.7939,2.7247,0;2.2357,4.5555,0;2.8129,2.8035,0;3.6132,.3294,0;4.2441,3.2676,0;5.045,.7914,0;-.8069,4.2906,0;.4933,5.0477,0;1.8012,2.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;-1.23,2.04,0;
Duplicates	CHEMBL101103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101103.sdf