CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196664_s0 (2539478)

Formula C₂₀H₂₀FNO₃

MW 341.38

InChIKey SWDIUHBIIMOIGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

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 2.83

logP 3.2243

PSA 49.77

MR 95.7883

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.45363

PM7_Total_Energy_ev -4263.87287

PM7_Electronic_Energy_ev -31169.41263

PM7_Dipole_Debye 7.36969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 354.45

PM7_COSMO_Volue_cubic_ang 404.11

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.5905163780850238

OPENEYE_Name (3~{S})-3-[(5-fluoro-2-methyl-phenyl)methyl]-6-[(3~{R})-3-hydroxypyrrolidin-1-yl]-3~{H}-isobenzofuran-1-one

SMILES c1cc(cc2c1C(OC2=O)Cc3cc(ccc3C)F)N4CCC(C4)O

Canonical_SMILES O[C@@H]1CCN(C1)c1ccc2c(c1)C(=O)O[C@H]2Cc1cc(F)ccc1C

InChI 1/C20H20FNO3/c1-12-2-3-14(21)8-13(12)9-19-17-5-4-15(10-18(17)20(24)25-19)22-7-6-16(23)11-22/h2-5,8,10,16,19,23H,6-7,9,11H2,1H3

InChI_3D 1S/C20H20FNO3/c1-12-2-3-14(21)8-13(12)9-19-17-5-4-15(10-18(17)20(24)25-19)22-7-6-16(23)11-22/h2-5,8,10,16,19,23H,6-7,9,11H2,1H3/t16-,19+/m1/s1

AuxInfo 1/0/N:19,2,4,3,1,14,15,6,20,5,16,9,10,12,11,18,8,7,17,13,25,21,24,22,23/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d7;s2;s6d9;s3d5;s4d6;s7;;s14;;s8;s14s16;s9;s10s17;s11s15s16;d13;s13s17;s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:-.3778,4.051,0;-3.4317,6.8431,0;-.3718,3.0454,0;-4.0237,6.0307,0;1.3644,3.0455,0;-2.6215,5.0089,0;1.3682,4.0455,0;.496,4.5489,0;-2.4376,6.7342,0;-2.0295,5.8213,0;.4993,2.5426,0;-3.6216,5.1095,0;2.1166,4.7194,0;;-.3065,.9518,0;1.3133,.9518,0;.7054,5.5339,0;1.0015,0,0;-1.8487,7.5424,0;-1.035,5.7168,0;.5008,1.5426,0;3.0948,4.5116,0;1.7069,5.6394,0;2.7127,-.3666,0;-4.2106,4.3013,0;-.8109,4.301,0;-3.6338,7.3004,0;-.8041,2.7941,0;-4.5208,6.0851,0;1.7973,2.7953,0;-2.4175,4.5524,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.7053,6.0339,0;.9488,-.4972,0;-1.4446,7.248,0;-2.2528,7.8369,0;-1.5543,7.9465,0;-.9828,6.214,0;-1.0873,5.2195,0;2.8664,-.8424,0;

Duplicates CHEMBL5196664_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.sdf

Formula	C₂₀H₂₀FNO₃
MW	341.38
InChIKey	SWDIUHBIIMOIGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
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	2.83
logP	3.2243
PSA	49.77
MR	95.7883
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.45363
PM7_Total_Energy_ev	-4263.87287
PM7_Electronic_Energy_ev	-31169.41263
PM7_Dipole_Debye	7.36969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	354.45
PM7_COSMO_Volue_cubic_ang	404.11
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.5905163780850238
OPENEYE_Name	(3~{S})-3-[(5-fluoro-2-methyl-phenyl)methyl]-6-[(3~{R})-3-hydroxypyrrolidin-1-yl]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(cc2c1C(OC2=O)Cc3cc(ccc3C)F)N4CCC(C4)O
Canonical_SMILES	O[C@@H]1CCN(C1)c1ccc2c(c1)C(=O)O[C@H]2Cc1cc(F)ccc1C
InChI	1/C20H20FNO3/c1-12-2-3-14(21)8-13(12)9-19-17-5-4-15(10-18(17)20(24)25-19)22-7-6-16(23)11-22/h2-5,8,10,16,19,23H,6-7,9,11H2,1H3
InChI_3D	1S/C20H20FNO3/c1-12-2-3-14(21)8-13(12)9-19-17-5-4-15(10-18(17)20(24)25-19)22-7-6-16(23)11-22/h2-5,8,10,16,19,23H,6-7,9,11H2,1H3/t16-,19+/m1/s1
AuxInfo	1/0/N:19,2,4,3,1,14,15,6,20,5,16,9,10,12,11,18,8,7,17,13,25,21,24,22,23/rA:45cCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d7;s2;s6d9;s3d5;s4d6;s7;;s14;;s8;s14s16;s9;s10s17;s11s15s16;d13;s13s17;s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s24;/rC:-.3778,4.051,0;-3.4317,6.8431,0;-.3718,3.0454,0;-4.0237,6.0307,0;1.3644,3.0455,0;-2.6215,5.0089,0;1.3682,4.0455,0;.496,4.5489,0;-2.4376,6.7342,0;-2.0295,5.8213,0;.4993,2.5426,0;-3.6216,5.1095,0;2.1166,4.7194,0;;-.3065,.9518,0;1.3133,.9518,0;.7054,5.5339,0;1.0015,0,0;-1.8487,7.5424,0;-1.035,5.7168,0;.5008,1.5426,0;3.0948,4.5116,0;1.7069,5.6394,0;2.7127,-.3666,0;-4.2106,4.3013,0;-.8109,4.301,0;-3.6338,7.3004,0;-.8041,2.7941,0;-4.5208,6.0851,0;1.7973,2.7953,0;-2.4175,4.5524,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.7053,6.0339,0;.9488,-.4972,0;-1.4446,7.248,0;-2.2528,7.8369,0;-1.5543,7.9465,0;-.9828,6.214,0;-1.0873,5.2195,0;2.8664,-.8424,0;
Duplicates	CHEMBL5196664_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196664_s0.sdf