CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111149 (12106)

Formula C₂₃H₁₄FN₃O₂

MW 383.38

InChIKey DNYKRPXDTSYBFU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 49

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.1538

PSA 70.65

MR 113.268

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.43209

PM7_Total_Energy_ev -4626.97378

PM7_Electronic_Energy_ev -37491.01009

PM7_Dipole_Debye 9.02906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 346.41

PM7_COSMO_Volue_cubic_ang 402.6

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 6.775

PM7_Global_Hardness_ev 3.3875

PM7_Global_Softness_ev 0.2952029520295203

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.846875

PM7_Electrophilicity_ev 3.3943646125461253

OPENEYE_Name 9-fluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6c(cccc6F)[nH]c5c3n7c2c(c1)CCC7)C(=O)NC4=O

Canonical_SMILES Fc1cccc2c1c1c3c(=O)[nH]c(=O)c3c3c(c1[nH]2)n1CCCc2c1c3ccc2

InChI 1/C23H14FN3O2/c24-12-7-2-8-13-15(12)16-18-17(22(28)26-23(18)29)14-11-6-1-4-10-5-3-9-27(20(10)11)21(14)19(16)25-13/h1-2,4,6-8,25H,3,5,9H2,(H,26,28,29)/f/h26H

InChI_3D 1S/C23H14FN3O2/c24-12-7-2-8-13-15(12)16-18-17(22(28)26-23(18)29)14-11-6-1-4-10-5-3-9-27(20(10)11)21(14)19(16)25-13/h1-2,4,6-8,25H,3,5,9H2,(H,26,28,29)

AuxInfo 1/1/N:1,2,22,4,21,3,6,5,23,13,7,18,14,8,10,9,11,12,16,15,17,19,20,29,24,26,25,27,28/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;s7;;s9;d8;d9s11;d4;s5d10;d7s13;s9;s8d16;d6s10;s11;s12;s13;s21;s22;s14s16;s15s17s23;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;.2045,-7.5688,0;-.5,-.866,0;1,0,0;.8736,-6.8256,0;-.7737,-7.3609,0;0,-1.7321,0;-.309,-2.6831,0;-.5181,-4.6722,0;-.4135,-5.6667,0;-1.2226,-3.0898,0;-1.3271,-4.0844,0;1.5,-.866,0;.5646,-5.8746,0;1,-1.7321,0;.3955,-4.2654,0;.5,-3.2709,0;-1.0827,-6.4098,0;-2.1361,-2.6831,0;-2.3052,-4.2923,0;2.5,-.866,0;3,-1.732,0;2.5,-2.5981,0;1.0646,-5.0086,0;1.309,-2.6831,0;-2.8052,-3.4263,0;-2.344,-1.705,0;-2.712,-5.2058,0;-2.0608,-6.2019,0;-.25,.433,0;.359,-8.0443,0;-1,-.866,0;1.25,.433,0;1.3627,-6.9296,0;-1.1082,-7.7324,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5619,-4.9563,0;-3.3025,-3.374,0;

Duplicates CHEMBL111149

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.sdf

Formula	C₂₃H₁₄FN₃O₂
MW	383.38
InChIKey	DNYKRPXDTSYBFU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	49
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.1538
PSA	70.65
MR	113.268
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.43209
PM7_Total_Energy_ev	-4626.97378
PM7_Electronic_Energy_ev	-37491.01009
PM7_Dipole_Debye	9.02906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	346.41
PM7_COSMO_Volue_cubic_ang	402.6
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	6.775
PM7_Global_Hardness_ev	3.3875
PM7_Global_Softness_ev	0.2952029520295203
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.846875
PM7_Electrophilicity_ev	3.3943646125461253
OPENEYE_Name	9-fluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6c(cccc6F)[nH]c5c3n7c2c(c1)CCC7)C(=O)NC4=O
Canonical_SMILES	Fc1cccc2c1c1c3c(=O)[nH]c(=O)c3c3c(c1[nH]2)n1CCCc2c1c3ccc2
InChI	1/C23H14FN3O2/c24-12-7-2-8-13-15(12)16-18-17(22(28)26-23(18)29)14-11-6-1-4-10-5-3-9-27(20(10)11)21(14)19(16)25-13/h1-2,4,6-8,25H,3,5,9H2,(H,26,28,29)/f/h26H
InChI_3D	1S/C23H14FN3O2/c24-12-7-2-8-13-15(12)16-18-17(22(28)26-23(18)29)14-11-6-1-4-10-5-3-9-27(20(10)11)21(14)19(16)25-13/h1-2,4,6-8,25H,3,5,9H2,(H,26,28,29)
AuxInfo	1/1/N:1,2,22,4,21,3,6,5,23,13,7,18,14,8,10,9,11,12,16,15,17,19,20,29,24,26,25,27,28/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;s7;;s9;d8;d9s11;d4;s5d10;d7s13;s9;s8d16;d6s10;s11;s12;s13;s21;s22;s14s16;s15s17s23;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;.2045,-7.5688,0;-.5,-.866,0;1,0,0;.8736,-6.8256,0;-.7737,-7.3609,0;0,-1.7321,0;-.309,-2.6831,0;-.5181,-4.6722,0;-.4135,-5.6667,0;-1.2226,-3.0898,0;-1.3271,-4.0844,0;1.5,-.866,0;.5646,-5.8746,0;1,-1.7321,0;.3955,-4.2654,0;.5,-3.2709,0;-1.0827,-6.4098,0;-2.1361,-2.6831,0;-2.3052,-4.2923,0;2.5,-.866,0;3,-1.732,0;2.5,-2.5981,0;1.0646,-5.0086,0;1.309,-2.6831,0;-2.8052,-3.4263,0;-2.344,-1.705,0;-2.712,-5.2058,0;-2.0608,-6.2019,0;-.25,.433,0;.359,-8.0443,0;-1,-.866,0;1.25,.433,0;1.3627,-6.9296,0;-1.1082,-7.7324,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;2.9698,-2.7691,0;2.4132,-3.0905,0;1.5619,-4.9563,0;-3.3025,-3.374,0;
Duplicates	CHEMBL111149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111149.sdf