CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190932 (2533197)

Formula C₂₀H₁₅ClFNO

MW 339.8

InChIKey SMIBUKVMZYTELT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 6.3304

PSA 21.59

MR 96.588

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.77168

PM7_Total_Energy_ev -3871.7449

PM7_Electronic_Energy_ev -29126.22198

PM7_Dipole_Debye 1.66589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 313.05

PM7_COSMO_Volue_cubic_ang 403.02

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.063221967133881

OPENEYE_Name (~{Z})-~{N}-(4-chloro-2-methyl-phenyl)-1-(4-fluoro-3-phenoxy-phenyl)methanimine

SMILES c1ccc(cc1)Oc2cc(ccc2F)C=Nc3ccc(cc3C)Cl

Canonical_SMILES Clc1ccc(c(c1)C)/N=Cc1ccc(c(c1)Oc1ccccc1)F

InChI 1/C20H15ClFNO/c1-14-11-16(21)8-10-19(14)23-13-15-7-9-18(22)20(12-15)24-17-5-3-2-4-6-17/h2-13H,1H3

InChI_3D 1S/C20H15ClFNO/c1-14-11-16(21)8-10-19(14)23-13-15-7-9-18(22)20(12-15)24-17-5-3-2-4-6-17/h2-13H,1H3/b23-13-

AuxInfo 1/0/N:20,1,2,3,6,7,4,9,8,5,11,10,19,13,12,18,15,17,14,16,24,23,21,22/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s11;s5d13;d6s7;s10;s8d16;s9d11;s12;s13;s14w19;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-5.1919,2.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7604,0;-6.0609,2.2424,0;-1.7351,3.7552,0;-6.9329,3.7423,0;-2.6011,4.2552,0;-6.0638,4.2475,0;-5.1977,3.7475,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-6.9358,2.7372,0;-3.4657,3.7527,0;-6.0653,5.2475,0;-4.3332,4.2501,0;0,3.7604,0;.0015,5.7681,0;-7.8004,2.2347,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-4.7578,2.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,6.2604,0;-6.058,1.7424,0;-1.7343,3.2552,0;-7.3659,3.9923,0;-3.4642,3.2527,0;-6.5653,5.2468,0;-5.5653,5.2483,0;-6.0661,5.7475,0;

Duplicates CHEMBL5190932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.sdf

Formula	C₂₀H₁₅ClFNO
MW	339.8
InChIKey	SMIBUKVMZYTELT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	6.3304
PSA	21.59
MR	96.588
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.77168
PM7_Total_Energy_ev	-3871.7449
PM7_Electronic_Energy_ev	-29126.22198
PM7_Dipole_Debye	1.66589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	313.05
PM7_COSMO_Volue_cubic_ang	403.02
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.063221967133881
OPENEYE_Name	(~{Z})-~{N}-(4-chloro-2-methyl-phenyl)-1-(4-fluoro-3-phenoxy-phenyl)methanimine
SMILES	c1ccc(cc1)Oc2cc(ccc2F)C=Nc3ccc(cc3C)Cl
Canonical_SMILES	Clc1ccc(c(c1)C)/N=Cc1ccc(c(c1)Oc1ccccc1)F
InChI	1/C20H15ClFNO/c1-14-11-16(21)8-10-19(14)23-13-15-7-9-18(22)20(12-15)24-17-5-3-2-4-6-17/h2-13H,1H3
InChI_3D	1S/C20H15ClFNO/c1-14-11-16(21)8-10-19(14)23-13-15-7-9-18(22)20(12-15)24-17-5-3-2-4-6-17/h2-13H,1H3/b23-13-
AuxInfo	1/0/N:20,1,2,3,6,7,4,9,8,5,11,10,19,13,12,18,15,17,14,16,24,23,21,22/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s11;s5d13;d6s7;s10;s8d16;s9d11;s12;s13;s14w19;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-5.1919,2.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.7604,0;-6.0609,2.2424,0;-1.7351,3.7552,0;-6.9329,3.7423,0;-2.6011,4.2552,0;-6.0638,4.2475,0;-5.1977,3.7475,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-6.9358,2.7372,0;-3.4657,3.7527,0;-6.0653,5.2475,0;-4.3332,4.2501,0;0,3.7604,0;.0015,5.7681,0;-7.8004,2.2347,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-4.7578,2.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,6.2604,0;-6.058,1.7424,0;-1.7343,3.2552,0;-7.3659,3.9923,0;-3.4642,3.2527,0;-6.5653,5.2468,0;-5.5653,5.2483,0;-6.0661,5.7475,0;
Duplicates	CHEMBL5190932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190932.sdf