CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106886_p7 (7312)

Formula C₂₀H₂₁FNO₂

MW 326.39

InChIKey QLNBXWPJNSJICB-YFKDPURBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.2388

PSA 22.9

MR 95.5707

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.50861

PM7_Total_Energy_ev -3975.51524

PM7_Electronic_Energy_ev -30827.92096

PM7_Dipole_Debye 12.1339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.469

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 331.84

PM7_COSMO_Volue_cubic_ang 379.55

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 11.469

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -7.623

PM7_Electronigativity_ev 7.623

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 7.55461895475819

OPENEYE_Name (12~{R},13~{R})-18-fluoro-13-propyl-4,6-dioxa-13-azoniapentacyclo[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(cc5CC[NH+]4CCC)F)OCO2

Canonical_SMILES CCC[N@@H+]1CCc2c3[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/p+1/fC20H21FNO2/h22H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6512,-5.4251,0;3.4775,-4.4403,0;3.3039,-3.4555,0;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;4.1436,-5.3383,0;3.1588,-5.5119,0;3.738,-5.9175,0;2.9851,-4.5271,0;3.9699,-4.3535,0;2.8115,-3.5423,0;3.7963,-3.3686,0;2.5302,-1.9031,0;

Duplicates CHEMBL106886_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.sdf

Formula	C₂₀H₂₁FNO₂
MW	326.39
InChIKey	QLNBXWPJNSJICB-YFKDPURBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.2388
PSA	22.9
MR	95.5707
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.50861
PM7_Total_Energy_ev	-3975.51524
PM7_Electronic_Energy_ev	-30827.92096
PM7_Dipole_Debye	12.1339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.469
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	331.84
PM7_COSMO_Volue_cubic_ang	379.55
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	11.469
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-7.623
PM7_Electronigativity_ev	7.623
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	7.55461895475819
OPENEYE_Name	(12~{R},13~{R})-18-fluoro-13-propyl-4,6-dioxa-13-azoniapentacyclo[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(cc5CC[NH+]4CCC)F)OCO2
Canonical_SMILES	CCC[N@@H+]1CCc2c3[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/p+1/fC20H21FNO2/h22H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6512,-5.4251,0;3.4775,-4.4403,0;3.3039,-3.4555,0;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;4.1436,-5.3383,0;3.1588,-5.5119,0;3.738,-5.9175,0;2.9851,-4.5271,0;3.9699,-4.3535,0;2.8115,-3.5423,0;3.7963,-3.3686,0;2.5302,-1.9031,0;
Duplicates	CHEMBL106886_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106886_p7.sdf