CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195247_t1 (2537942)

Formula C₂₂H₁₄FN₅O

MW 383.39

InChIKey ZXQJTUDFRKQHJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 6.0382

PSA 86.52

MR 109.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.85033

PM7_Total_Energy_ev -4578.89241

PM7_Electronic_Energy_ev -34707.35241

PM7_Dipole_Debye 9.3023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 382.2

PM7_COSMO_Volue_cubic_ang 429.6

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.3426699973354648

OPENEYE_Name 5-fluoro-3-[(~{E})-(4-phenylphthalazin-1-yl)azo]-1~{H}-indol-2-ol

SMILES c1ccc(cc1)c2c3ccccc3c(nn2)N=Nc4c5cc(ccc5[nH]c4O)F

Canonical_SMILES Fc1ccc2c(c1)c(/N=N/c1nnc(c3c1cccc3)c1ccccc1)c([nH]2)O

InChI 1/C22H14FN5O/c23-14-10-11-18-17(12-14)20(22(29)24-18)26-28-21-16-9-5-4-8-15(16)19(25-27-21)13-6-2-1-3-7-13/h1-12,24,29H

InChI_3D 1S/C22H14FN5O/c23-14-10-11-18-17(12-14)20(22(29)24-18)26-28-21-16-9-5-4-8-15(16)19(25-27-21)13-6-2-1-3-7-13/h1-12,24,29H/b28-26+

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,11,10,12,15,18,13,14,16,17,19,21,20,22,29,26,23,25,24,27,28/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s12;s10d16;s11d12;s13s15;s14;s16;d21;d19;d20s23;s21;s17s22;s20w25;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s28;/rC:2.5912,4.2671,0;;0,-1.0057,0;3.46,3.7719,0;1.725,3.7673,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7667,0;1.7277,2.7621,0;4.6415,-6.3059,0;5.624,-6.0911,0;5.2632,-4.3928,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;4.2842,-4.5968,0;3.973,-5.5545,0;5.9348,-5.1345,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4695,-4.0047,0;2.6547,-4.5966,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.9659,-5.5543,0;2.6037,-2.5046,0;1.7036,-4.2876,0;6.9127,-4.9253,0;2.5898,4.7671,0;-.4337,.2487,0;-.4327,-1.2563,0;3.892,4.0237,0;1.2917,4.0167,0;.8679,1.0078,0;.8677,-2.0035,0;3.8971,2.5191,0;1.2946,2.5122,0;4.4869,-6.7814,0;5.9596,-6.4617,0;5.418,-3.9174,0;2.672,-5.9588,0;1.332,-4.6222,0;

Duplicates CHEMBL5195247_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.sdf

Formula	C₂₂H₁₄FN₅O
MW	383.39
InChIKey	ZXQJTUDFRKQHJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	6.0382
PSA	86.52
MR	109.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.85033
PM7_Total_Energy_ev	-4578.89241
PM7_Electronic_Energy_ev	-34707.35241
PM7_Dipole_Debye	9.3023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	382.2
PM7_COSMO_Volue_cubic_ang	429.6
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.3426699973354648
OPENEYE_Name	5-fluoro-3-[(~{E})-(4-phenylphthalazin-1-yl)azo]-1~{H}-indol-2-ol
SMILES	c1ccc(cc1)c2c3ccccc3c(nn2)N=Nc4c5cc(ccc5[nH]c4O)F
Canonical_SMILES	Fc1ccc2c(c1)c(/N=N/c1nnc(c3c1cccc3)c1ccccc1)c([nH]2)O
InChI	1/C22H14FN5O/c23-14-10-11-18-17(12-14)20(22(29)24-18)26-28-21-16-9-5-4-8-15(16)19(25-27-21)13-6-2-1-3-7-13/h1-12,24,29H
InChI_3D	1S/C22H14FN5O/c23-14-10-11-18-17(12-14)20(22(29)24-18)26-28-21-16-9-5-4-8-15(16)19(25-27-21)13-6-2-1-3-7-13/h1-12,24,29H/b28-26+
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,11,10,12,15,18,13,14,16,17,19,21,20,22,29,26,23,25,24,27,28/E:(2,3)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s12;s10d16;s11d12;s13s15;s14;s16;d21;d19;d20s23;s21;s17s22;s20w25;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s28;/rC:2.5912,4.2671,0;;0,-1.0057,0;3.46,3.7719,0;1.725,3.7673,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7667,0;1.7277,2.7621,0;4.6415,-6.3059,0;5.624,-6.0911,0;5.2632,-4.3928,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;4.2842,-4.5968,0;3.973,-5.5545,0;5.9348,-5.1345,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4695,-4.0047,0;2.6547,-4.5966,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.9659,-5.5543,0;2.6037,-2.5046,0;1.7036,-4.2876,0;6.9127,-4.9253,0;2.5898,4.7671,0;-.4337,.2487,0;-.4327,-1.2563,0;3.892,4.0237,0;1.2917,4.0167,0;.8679,1.0078,0;.8677,-2.0035,0;3.8971,2.5191,0;1.2946,2.5122,0;4.4869,-6.7814,0;5.9596,-6.4617,0;5.418,-3.9174,0;2.672,-5.9588,0;1.332,-4.6222,0;
Duplicates	CHEMBL5195247_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195247_t1.sdf