CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185926_t1 (2527749)

Formula C₂₂H₁₇F₂N₃O₄

MW 425.39

InChIKey FWPXGHSAMDJWCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.0405

PSA 104.25

MR 111.153

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.53559

PM7_Total_Energy_ev -5600.88417

PM7_Electronic_Energy_ev -42419.95088

PM7_Dipole_Debye 2.02687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 408.15

PM7_COSMO_Volue_cubic_ang 464.76

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -5.5235

PM7_Electronigativity_ev 5.5235

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 4.07929566118465

OPENEYE_Name 6-[(~{E})-(2,4-difluorophenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4F)F)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(cc1F)F)CO

InChI 1/C22H17F2N3O4/c23-13-5-4-12(18(24)8-13)9-25-26-19-7-6-17-20-15(19)2-1-3-16(20)21(30)27(22(17)31)14(10-28)11-29/h1-8,14,28-29H,9-11H2

InChI_3D 1S/C22H17F2N3O4/c23-13-5-4-12(18(24)8-13)9-25-26-19-7-6-17-20-15(19)2-1-3-16(20)21(30)27(22(17)31)14(10-28)11-29/h1-8,14,28-29H,9-11H2/b26-25+

AuxInfo 1/0/N:1,2,3,5,7,4,6,8,19,20,21,13,15,22,9,11,12,16,14,10,17,18,30,31,23,25,24,28,29,26,27/E:(10,11)(28,29)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2;s9;d3s10;s4d10;s5;s6d9;s7d8;s8d13;s11;s12;s13;;;s20s21;s19;s17s18s22;s14w23;d17;d18;s20;s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5754,-4.5052,0;3.4805,-.0074,0;2.5698,-5.5052,0;4.3048,-5.52,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.43,-6.0152,0;4.3194,-4.515,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;3.42,-7.0151,0;5.1897,-4.0224,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1442,-4.2522,0;3.9121,-.2598,0;2.1346,-5.7515,0;4.7349,-5.775,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5185926_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.sdf

Formula	C₂₂H₁₇F₂N₃O₄
MW	425.39
InChIKey	FWPXGHSAMDJWCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.0405
PSA	104.25
MR	111.153
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.53559
PM7_Total_Energy_ev	-5600.88417
PM7_Electronic_Energy_ev	-42419.95088
PM7_Dipole_Debye	2.02687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	408.15
PM7_COSMO_Volue_cubic_ang	464.76
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-5.5235
PM7_Electronigativity_ev	5.5235
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	4.07929566118465
OPENEYE_Name	6-[(~{E})-(2,4-difluorophenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4F)F)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(cc1F)F)CO
InChI	1/C22H17F2N3O4/c23-13-5-4-12(18(24)8-13)9-25-26-19-7-6-17-20-15(19)2-1-3-16(20)21(30)27(22(17)31)14(10-28)11-29/h1-8,14,28-29H,9-11H2
InChI_3D	1S/C22H17F2N3O4/c23-13-5-4-12(18(24)8-13)9-25-26-19-7-6-17-20-15(19)2-1-3-16(20)21(30)27(22(17)31)14(10-28)11-29/h1-8,14,28-29H,9-11H2/b26-25+
AuxInfo	1/0/N:1,2,3,5,7,4,6,8,19,20,21,13,15,22,9,11,12,16,14,10,17,18,30,31,23,25,24,28,29,26,27/E:(10,11)(28,29)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2;s9;d3s10;s4d10;s5;s6d9;s7d8;s8d13;s11;s12;s13;;;s20s21;s19;s17s18s22;s14w23;d17;d18;s20;s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5754,-4.5052,0;3.4805,-.0074,0;2.5698,-5.5052,0;4.3048,-5.52,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.43,-6.0152,0;4.3194,-4.515,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;3.42,-7.0151,0;5.1897,-4.0224,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1442,-4.2522,0;3.9121,-.2598,0;2.1346,-5.7515,0;4.7349,-5.775,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5185926_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t1.sdf