CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106886_p0 (7311)

Formula C₂₀H₂₀FNO₂

MW 325.38

InChIKey QLNBXWPJNSJICB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.0246

PSA 21.7

MR 94.608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.06708

PM7_Total_Energy_ev -3968.0788

PM7_Electronic_Energy_ev -30388.23226

PM7_Dipole_Debye 3.01136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 330.6

PM7_COSMO_Volue_cubic_ang 375.19

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.769530205655527

OPENEYE_Name (12~{R},13~{R})-18-fluoro-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-1(19),2(10),3(7),8,16(20),17-hexaene

SMILES c1cc2c(c-3c1CC4c5c3cc(cc5CCN4CCC)F)OCO2

Canonical_SMILES CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3cc(c2)F)OCO4

InChI 1/C20H20FNO2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11H2,1H3

InChI_3D 1S/C20H20FNO2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,1,2,14,20,15,4,13,3,16,7,8,12,5,17,10,9,6,11,24,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s2;s6d10;s3d4;s7;s8;s14;;s9s13;;s18;s19;s15s17s20;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.5,.866,0;3,1.732,0;4.5,.866,0;2.5,.866,0;1.5,.866,0;1,0,0;4,0,0;3,0,0;0,1.7321,0;1,1.7321,0;4,1.732,0;1.5,-.866,0;4.5,-.866,0;4,-1.7321,0;.5,3.2709,0;2.5,-.866,0;1.5,-4.3301,0;2,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;-.309,2.6831,0;1.309,2.6831,0;4.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;5,.866,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;4.4698,-1.9031,0;3.9132,-2.2245,0;.1654,3.6425,0;.8346,3.6425,0;2.25,-1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.25,-4.7631,0;1.567,-3.2141,0;2.433,-3.7141,0;2.067,-2.3481,0;2.933,-2.8481,0;

Duplicates CHEMBL106886_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.sdf

Formula	C₂₀H₂₀FNO₂
MW	325.38
InChIKey	QLNBXWPJNSJICB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.0246
PSA	21.7
MR	94.608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.06708
PM7_Total_Energy_ev	-3968.0788
PM7_Electronic_Energy_ev	-30388.23226
PM7_Dipole_Debye	3.01136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	330.6
PM7_COSMO_Volue_cubic_ang	375.19
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.769530205655527
OPENEYE_Name	(12~{R},13~{R})-18-fluoro-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-1(19),2(10),3(7),8,16(20),17-hexaene
SMILES	c1cc2c(c-3c1CC4c5c3cc(cc5CCN4CCC)F)OCO2
Canonical_SMILES	CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3cc(c2)F)OCO4
InChI	1/C20H20FNO2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11H2,1H3
InChI_3D	1S/C20H20FNO2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,1,2,14,20,15,4,13,3,16,7,8,12,5,17,10,9,6,11,24,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s2;s6d10;s3d4;s7;s8;s14;;s9s13;;s18;s19;s15s17s20;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.5,.866,0;3,1.732,0;4.5,.866,0;2.5,.866,0;1.5,.866,0;1,0,0;4,0,0;3,0,0;0,1.7321,0;1,1.7321,0;4,1.732,0;1.5,-.866,0;4.5,-.866,0;4,-1.7321,0;.5,3.2709,0;2.5,-.866,0;1.5,-4.3301,0;2,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;-.309,2.6831,0;1.309,2.6831,0;4.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;5,.866,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;4.4698,-1.9031,0;3.9132,-2.2245,0;.1654,3.6425,0;.8346,3.6425,0;2.25,-1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.25,-4.7631,0;1.567,-3.2141,0;2.433,-3.7141,0;2.067,-2.3481,0;2.933,-2.8481,0;
Duplicates	CHEMBL106886_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p0.sdf