CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185691_p0_t0 (2527483)

Formula C₁₅H₁₁F₂N₅O₃

MW 347.28

InChIKey BDJKTFMWGKPHJT-DCYBUDGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 2.0104

PSA 107.45

MR 89.1992

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.82444

PM7_Total_Energy_ev -4736.78936

PM7_Electronic_Energy_ev -30802.9876

PM7_Dipole_Debye 7.79251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 331.92

PM7_COSMO_Volue_cubic_ang 358.28

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 6.628

PM7_Global_Hardness_ev 3.314

PM7_Global_Softness_ev 0.30175015087507545

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -0.8285

PM7_Electrophilicity_ev 3.1952933011466507

OPENEYE_Name 2-[[6-(1,2-dihydroimidazol-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoic acid

SMILES c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O)F)F)N3C=CNC3

Canonical_SMILES O=C(c1ccc(nn1)N1C=CNC1)Nc1cc(F)c(cc1C(=O)O)F

InChI 1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/f/h19,24H

InChI_3D 1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)

AuxInfo 1/1/N:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,21,23/E:(24,25)/F:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,23,21/rA:36nCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;d11;s5;s9;;d9;d10s16;s11s15;s10s12s15;s6s14;d13;d14;s13;s7;s8;s1;s2;s3;s4;s11;s12;s15;s15;s18;s20;s23;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;3.6822,-1.7093,0;2.7052,-1.4959,0;-3.4605,-.0037,0;-.8675,1.5026,0;3.5191,-.0957,0;.8674,1.5126,0;1.7348,1.0051,0;4.1854,-.8435,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.3243,-.5074,0;-.8704,2.5026,0;-2.5923,-.4999,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;3.8836,-2.1669,0;2.3328,-1.8295,0;3.2708,.3383,0;3.9249,.1964,0;4.6829,-.7932,0;-1.7306,.5001,0;-2.5901,-.9999,0;

Duplicates CHEMBL5185691_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.sdf

Formula	C₁₅H₁₁F₂N₅O₃
MW	347.28
InChIKey	BDJKTFMWGKPHJT-DCYBUDGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	2.0104
PSA	107.45
MR	89.1992
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.82444
PM7_Total_Energy_ev	-4736.78936
PM7_Electronic_Energy_ev	-30802.9876
PM7_Dipole_Debye	7.79251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	331.92
PM7_COSMO_Volue_cubic_ang	358.28
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	6.628
PM7_Global_Hardness_ev	3.314
PM7_Global_Softness_ev	0.30175015087507545
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-0.8285
PM7_Electrophilicity_ev	3.1952933011466507
OPENEYE_Name	2-[[6-(1,2-dihydroimidazol-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoic acid
SMILES	c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O)F)F)N3C=CNC3
Canonical_SMILES	O=C(c1ccc(nn1)N1C=CNC1)Nc1cc(F)c(cc1C(=O)O)F
InChI	1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)/f/h19,24H
InChI_3D	1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-6,18H,7H2,(H,19,23)(H,24,25)
AuxInfo	1/1/N:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,21,23/E:(24,25)/F:1,2,11,12,3,4,15,5,7,8,9,6,10,14,13,24,25,18,20,16,17,19,22,23,21/rA:36nCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;d11;s5;s9;;d9;d10s16;s11s15;s10s12s15;s6s14;d13;d14;s13;s7;s8;s1;s2;s3;s4;s11;s12;s15;s15;s18;s20;s23;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;3.6822,-1.7093,0;2.7052,-1.4959,0;-3.4605,-.0037,0;-.8675,1.5026,0;3.5191,-.0957,0;.8674,1.5126,0;1.7348,1.0051,0;4.1854,-.8435,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.3243,-.5074,0;-.8704,2.5026,0;-2.5923,-.4999,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;3.8836,-2.1669,0;2.3328,-1.8295,0;3.2708,.3383,0;3.9249,.1964,0;4.6829,-.7932,0;-1.7306,.5001,0;-2.5901,-.9999,0;
Duplicates	CHEMBL5185691_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t0.sdf