CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110146 (10944)

Formula C₂₃H₁₃F₂N₃O₂

MW 401.37

InChIKey QWVAMBOGTHZLJE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

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 4.19

logP 4.2929

PSA 70.65

MR 113.226

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.09799

PM7_Total_Energy_ev -5079.1311

PM7_Electronic_Energy_ev -39650.7744

PM7_Dipole_Debye 8.71187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 357.11

PM7_COSMO_Volue_cubic_ang 415.45

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 3.7037906829992577

OPENEYE_Name 7,8-difluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5,7,9,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6cc(c(cc6[nH]c5c3n7c2c(c1)CCC7)F)F)C(=O)NC4=O

Canonical_SMILES Fc1cc2c(cc1F)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3

InChI 1/C23H13F2N3O2/c24-12-7-11-14(8-13(12)25)26-19-15(11)17-18(23(30)27-22(17)29)16-10-5-1-3-9-4-2-6-28(20(9)10)21(16)19/h1,3,5,7-8,26H,2,4,6H2,(H,27,29,30)/f/h27H

InChI_3D 1S/C23H13F2N3O2/c24-12-7-11-14(8-13(12)25)26-19-15(11)17-18(23(30)27-22(17)29)16-10-5-1-3-9-4-2-6-28(20(9)10)21(16)19/h1,3,5,7-8,26H,2,4,6H2,(H,27,29,30)

AuxInfo 1/1/N:1,22,3,21,2,23,4,5,12,6,7,17,18,13,9,8,11,10,15,14,16,20,19,29,30,24,26,25,28,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s6;s7;d8;d9s10;d3;d5s7;d6s12;s9;s8d15;s4;s5d17;s10;s11;s12;s21;s22;s13s15;s14s16s23;s19s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,.866,0;1,0,0;-1.0827,6.4098,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-.7737,7.3609,0;.2045,7.5688,0;-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;-1.4428,8.104,0;.5135,8.5198,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1.5717,6.3059,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4107,0;2.4132,3.0905,0;2.9698,2.7691,0;1.5619,4.9563,0;-3.3025,3.374,0;

Duplicates CHEMBL110146

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.sdf

Formula	C₂₃H₁₃F₂N₃O₂
MW	401.37
InChIKey	QWVAMBOGTHZLJE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
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	4.19
logP	4.2929
PSA	70.65
MR	113.226
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.09799
PM7_Total_Energy_ev	-5079.1311
PM7_Electronic_Energy_ev	-39650.7744
PM7_Dipole_Debye	8.71187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	357.11
PM7_COSMO_Volue_cubic_ang	415.45
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	3.7037906829992577
OPENEYE_Name	7,8-difluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5,7,9,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6cc(c(cc6[nH]c5c3n7c2c(c1)CCC7)F)F)C(=O)NC4=O
Canonical_SMILES	Fc1cc2c(cc1F)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3
InChI	1/C23H13F2N3O2/c24-12-7-11-14(8-13(12)25)26-19-15(11)17-18(23(30)27-22(17)29)16-10-5-1-3-9-4-2-6-28(20(9)10)21(16)19/h1,3,5,7-8,26H,2,4,6H2,(H,27,29,30)/f/h27H
InChI_3D	1S/C23H13F2N3O2/c24-12-7-11-14(8-13(12)25)26-19-15(11)17-18(23(30)27-22(17)29)16-10-5-1-3-9-4-2-6-28(20(9)10)21(16)19/h1,3,5,7-8,26H,2,4,6H2,(H,27,29,30)
AuxInfo	1/1/N:1,22,3,21,2,23,4,5,12,6,7,17,18,13,9,8,11,10,15,14,16,20,19,29,30,24,26,25,28,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s6;s7;d8;d9s10;d3;d5s7;d6s12;s9;s8d15;s4;s5d17;s10;s11;s12;s21;s22;s13s15;s14s16s23;s19s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,.866,0;1,0,0;-1.0827,6.4098,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-.7737,7.3609,0;.2045,7.5688,0;-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;-1.4428,8.104,0;.5135,8.5198,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1.5717,6.3059,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4107,0;2.4132,3.0905,0;2.9698,2.7691,0;1.5619,4.9563,0;-3.3025,3.374,0;
Duplicates	CHEMBL110146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110146.sdf