CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195264 (2537959)

Formula C₁₉H₁₃ClFNO

MW 325.77

InChIKey LDVWLGPXRUVDCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.5405

PSA 43.09

MR 91.1249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.58386

PM7_Total_Energy_ev -3722.55481

PM7_Electronic_Energy_ev -24904.71329

PM7_Dipole_Debye 4.60708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 332.75

PM7_COSMO_Volue_cubic_ang 370.91

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.0701585521284733

OPENEYE_Name [4-(2-amino-5-chloro-3-fluoro-phenyl)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(cc(c3N)F)Cl

Canonical_SMILES Clc1cc(F)c(c(c1)c1ccc(cc1)C(=O)c1ccccc1)N

InChI 1/C19H13ClFNO/c20-15-10-16(18(22)17(21)11-15)12-6-8-14(9-7-12)19(23)13-4-2-1-3-5-13/h1-11H,22H2

InChI_3D 1S/C19H13ClFNO/c20-15-10-16(18(22)17(21)11-15)12-6-8-14(9-7-12)19(23)13-4-2-1-3-5-13/h1-11H,22H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,14,15,18,13,17,16,19,23,22,20,21/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s12;d6s7;s8d9;s13;s11d16;s10d11;s14s15;s16;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-4.9939,5.6393,0;-5.8592,7.1431,0;-2.6071,5.2656,0;-4.1226,6.1406,0;0,2.0104,0;-.866,4.2604,0;-4.1241,7.1406,0;-4.9879,7.6444,0;-5.8666,6.138,0;0,3.7604,0;-3.2573,7.6394,0;.866,4.2604,0;-4.985,8.6444,0;-6.7333,5.6392,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.9931,5.1393,0;-6.2911,7.395,0;-3.2566,8.1394,0;-2.8247,7.3887,0;

Duplicates CHEMBL5195264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.sdf

Formula	C₁₉H₁₃ClFNO
MW	325.77
InChIKey	LDVWLGPXRUVDCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.5405
PSA	43.09
MR	91.1249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.58386
PM7_Total_Energy_ev	-3722.55481
PM7_Electronic_Energy_ev	-24904.71329
PM7_Dipole_Debye	4.60708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	332.75
PM7_COSMO_Volue_cubic_ang	370.91
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.0701585521284733
OPENEYE_Name	[4-(2-amino-5-chloro-3-fluoro-phenyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(cc(c3N)F)Cl
Canonical_SMILES	Clc1cc(F)c(c(c1)c1ccc(cc1)C(=O)c1ccccc1)N
InChI	1/C19H13ClFNO/c20-15-10-16(18(22)17(21)11-15)12-6-8-14(9-7-12)19(23)13-4-2-1-3-5-13/h1-11H,22H2
InChI_3D	1S/C19H13ClFNO/c20-15-10-16(18(22)17(21)11-15)12-6-8-14(9-7-12)19(23)13-4-2-1-3-5-13/h1-11H,22H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,14,15,18,13,17,16,19,23,22,20,21/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s12;d6s7;s8d9;s13;s11d16;s10d11;s14s15;s16;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-4.9939,5.6393,0;-5.8592,7.1431,0;-2.6071,5.2656,0;-4.1226,6.1406,0;0,2.0104,0;-.866,4.2604,0;-4.1241,7.1406,0;-4.9879,7.6444,0;-5.8666,6.138,0;0,3.7604,0;-3.2573,7.6394,0;.866,4.2604,0;-4.985,8.6444,0;-6.7333,5.6392,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.9931,5.1393,0;-6.2911,7.395,0;-3.2566,8.1394,0;-2.8247,7.3887,0;
Duplicates	CHEMBL5195264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195264.sdf