CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193698 (2536223)

Formula C₁₉H₁₆FNO₃

MW 325.34

InChIKey RDSGXVBXCJPWEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.3763

PSA 53.68

MR 90.2065

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.031

PM7_Total_Energy_ev -4086.33545

PM7_Electronic_Energy_ev -29980.68203

PM7_Dipole_Debye 2.51968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 318.93

PM7_COSMO_Volue_cubic_ang 382.84

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.9139480990495246

OPENEYE_Name ~{N}-(4-fluoro-2-methyl-phenyl)-5-(4-hydroxyphenyl)-~{N}-methyl-furan-2-carboxamide

SMILES c1cc(ccc1c2ccc(o2)C(=O)N(c3ccc(cc3C)F)C)O

Canonical_SMILES Oc1ccc(cc1)c1ccc(o1)C(=O)N(c1ccc(cc1C)F)C

InChI 1/C19H16FNO3/c1-12-11-14(20)5-8-16(12)21(2)19(23)18-10-9-17(24-18)13-3-6-15(22)7-4-13/h3-11,22H,1-2H3

InChI_3D 1S/C19H16FNO3/c1-12-11-14(20)5-8-16(12)21(2)19(23)18-10-9-17(24-18)13-3-6-15(22)7-4-13/h3-11,22H,1-2H3

AuxInfo 1/0/N:18,19,1,2,6,4,5,3,7,8,9,11,10,14,13,12,15,16,17,24,20,23,21,22/E:(3,4)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s9;s3d11;s4d5;s6d9;d7s10;d8;s16;s11;;s12s17s19;d17;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;4.1658,1.8727,0;-2.9548,.899,0;-2.4193,2.5493,0;5.1223,2.182,0;;1.0015,0,0;4.5884,3.8328,0;-1.2577,1.2604,0;3.632,3.5235,0;3.4256,2.545,0;-3.1699,1.8809,0;5.3384,3.1636,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8888,4.1926,0;1.7319,2.9075,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-4.1211,2.1895,0;6.2899,3.4713,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.0605,1.3839,0;-3.3252,.5632,0;-2.522,3.0387,0;5.4924,1.8458,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6916,4.322,0;3.2234,4.5642,0;2.5543,3.821,0;2.5172,4.5272,0;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-4.4926,1.8548,0;

Duplicates CHEMBL5193698

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.sdf

Formula	C₁₉H₁₆FNO₃
MW	325.34
InChIKey	RDSGXVBXCJPWEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.3763
PSA	53.68
MR	90.2065
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.031
PM7_Total_Energy_ev	-4086.33545
PM7_Electronic_Energy_ev	-29980.68203
PM7_Dipole_Debye	2.51968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	318.93
PM7_COSMO_Volue_cubic_ang	382.84
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.9139480990495246
OPENEYE_Name	~{N}-(4-fluoro-2-methyl-phenyl)-5-(4-hydroxyphenyl)-~{N}-methyl-furan-2-carboxamide
SMILES	c1cc(ccc1c2ccc(o2)C(=O)N(c3ccc(cc3C)F)C)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc(o1)C(=O)N(c1ccc(cc1C)F)C
InChI	1/C19H16FNO3/c1-12-11-14(20)5-8-16(12)21(2)19(23)18-10-9-17(24-18)13-3-6-15(22)7-4-13/h3-11,22H,1-2H3
InChI_3D	1S/C19H16FNO3/c1-12-11-14(20)5-8-16(12)21(2)19(23)18-10-9-17(24-18)13-3-6-15(22)7-4-13/h3-11,22H,1-2H3
AuxInfo	1/0/N:18,19,1,2,6,4,5,3,7,8,9,11,10,14,13,12,15,16,17,24,20,23,21,22/E:(3,4)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;s1d2;s9;s3d11;s4d5;s6d9;d7s10;d8;s16;s11;;s12s17s19;d17;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;4.1658,1.8727,0;-2.9548,.899,0;-2.4193,2.5493,0;5.1223,2.182,0;;1.0015,0,0;4.5884,3.8328,0;-1.2577,1.2604,0;3.632,3.5235,0;3.4256,2.545,0;-3.1699,1.8809,0;5.3384,3.1636,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8888,4.1926,0;1.7319,2.9075,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-4.1211,2.1895,0;6.2899,3.4713,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.0605,1.3839,0;-3.3252,.5632,0;-2.522,3.0387,0;5.4924,1.8458,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6916,4.322,0;3.2234,4.5642,0;2.5543,3.821,0;2.5172,4.5272,0;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-4.4926,1.8548,0;
Duplicates	CHEMBL5193698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193698.sdf