CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197093_s0 (2539947)

Formula C₁₉H₁₈FNO₃

MW 327.36

InChIKey FSYNERMVWCRCGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.9159

PSA 49.77

MR 90.8223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.32768

PM7_Total_Energy_ev -4113.81045

PM7_Electronic_Energy_ev -28775.13183

PM7_Dipole_Debye 6.7491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 341.67

PM7_COSMO_Volue_cubic_ang 380.74

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.6215063405797103

OPENEYE_Name (3~{S})-3-[(4-fluorophenyl)methyl]-6-[(3~{R})-3-hydroxypyrrolidin-1-yl]-3~{H}-isobenzofuran-1-one

SMILES c1cc(cc2c1C(OC2=O)Cc3ccc(cc3)F)N4CCC(C4)O

Canonical_SMILES O[C@@H]1CCN(C1)c1ccc2c(c1)C(=O)O[C@H]2Cc1ccc(cc1)F

InChI 1/C19H18FNO3/c20-13-3-1-12(2-4-13)9-18-16-6-5-14(10-17(16)19(23)24-18)21-8-7-15(22)11-21/h1-6,10,15,18,22H,7-9,11H2

InChI_3D 1S/C19H18FNO3/c20-13-3-1-12(2-4-13)9-18-16-6-5-14(10-17(16)19(23)24-18)21-8-7-15(22)11-21/h1-6,10,15,18,22H,7-9,11H2/t15-,18+/m1/s1

AuxInfo 1/0/N:2,3,5,6,4,1,14,15,19,7,16,10,12,11,18,9,8,17,13,24,20,23,21,22/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;;s14;;s9;s14s16;s10s17;s11s15s16;d13;s13s17;s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s23;/rC:-.3778,4.051,0;-.1626,8.7813,0;1.5724,8.7816,0;-.3718,3.0454,0;-.1627,9.7865,0;1.5723,9.7868,0;1.3644,3.0455,0;1.3682,4.0455,0;.496,4.5489,0;.705,8.2839,0;.4993,2.5426,0;.7047,10.2943,0;2.1166,4.7194,0;;-.3065,.9518,0;1.3133,.9518,0;.7054,5.5339,0;1.0015,0,0;.7052,7.2839,0;.5008,1.5426,0;3.0948,4.5116,0;1.7069,5.6394,0;2.7127,-.3666,0;.7046,11.2943,0;-.8109,4.301,0;-.5952,8.5306,0;2.0051,8.531,0;-.8041,2.7941,0;-.5965,10.0352,0;2.006,10.0355,0;1.7973,2.7953,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2081,5.5862,0;.9488,-.4972,0;1.2052,7.284,0;.2052,7.2839,0;2.8664,-.8424,0;

Duplicates CHEMBL5197093_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.sdf

Formula	C₁₉H₁₈FNO₃
MW	327.36
InChIKey	FSYNERMVWCRCGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.9159
PSA	49.77
MR	90.8223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.32768
PM7_Total_Energy_ev	-4113.81045
PM7_Electronic_Energy_ev	-28775.13183
PM7_Dipole_Debye	6.7491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	341.67
PM7_COSMO_Volue_cubic_ang	380.74
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.6215063405797103
OPENEYE_Name	(3~{S})-3-[(4-fluorophenyl)methyl]-6-[(3~{R})-3-hydroxypyrrolidin-1-yl]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(cc2c1C(OC2=O)Cc3ccc(cc3)F)N4CCC(C4)O
Canonical_SMILES	O[C@@H]1CCN(C1)c1ccc2c(c1)C(=O)O[C@H]2Cc1ccc(cc1)F
InChI	1/C19H18FNO3/c20-13-3-1-12(2-4-13)9-18-16-6-5-14(10-17(16)19(23)24-18)21-8-7-15(22)11-21/h1-6,10,15,18,22H,7-9,11H2
InChI_3D	1S/C19H18FNO3/c20-13-3-1-12(2-4-13)9-18-16-6-5-14(10-17(16)19(23)24-18)21-8-7-15(22)11-21/h1-6,10,15,18,22H,7-9,11H2/t15-,18+/m1/s1
AuxInfo	1/0/N:2,3,5,6,4,1,14,15,19,7,16,10,12,11,18,9,8,17,13,24,20,23,21,22/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;;s14;;s9;s14s16;s10s17;s11s15s16;d13;s13s17;s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s23;/rC:-.3778,4.051,0;-.1626,8.7813,0;1.5724,8.7816,0;-.3718,3.0454,0;-.1627,9.7865,0;1.5723,9.7868,0;1.3644,3.0455,0;1.3682,4.0455,0;.496,4.5489,0;.705,8.2839,0;.4993,2.5426,0;.7047,10.2943,0;2.1166,4.7194,0;;-.3065,.9518,0;1.3133,.9518,0;.7054,5.5339,0;1.0015,0,0;.7052,7.2839,0;.5008,1.5426,0;3.0948,4.5116,0;1.7069,5.6394,0;2.7127,-.3666,0;.7046,11.2943,0;-.8109,4.301,0;-.5952,8.5306,0;2.0051,8.531,0;-.8041,2.7941,0;-.5965,10.0352,0;2.006,10.0355,0;1.7973,2.7953,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2081,5.5862,0;.9488,-.4972,0;1.2052,7.284,0;.2052,7.2839,0;2.8664,-.8424,0;
Duplicates	CHEMBL5197093_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197093_s0.sdf