CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185926_t0 (2527748)

Formula C₂₂H₁₇F₂N₃O₄

MW 425.39

InChIKey UFQQUJMKDJKXIG-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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 2.2756

PSA 103.92

MR 113.763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.32365

PM7_Total_Energy_ev -5601.35394

PM7_Electronic_Energy_ev -41946.64551

PM7_Dipole_Debye 4.40435

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 407.79

PM7_COSMO_Volue_cubic_ang 462.05

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 3.842515921949804

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(cc4F)F)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(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/h1-9,14,26,28-29H,10-11H2

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/h1-9,14,26,28-29H,10-11H2/b25-9+

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;w19;s17s18s22;s14s23;d17;d18;s20;s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s25;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0112,-2.9855,0;3.4805,-.0074,0;-.88,-3.4806,0;-.0253,-4.9906,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;-.8915,-4.4805,0;.8523,-4.5007,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;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;-1.7625,-4.9718,0;1.714,-5.0081,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0076,-2.4855,0;3.9121,-.2598,0;-1.3109,-3.2269,0;-.0311,-5.4906,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5185926_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.sdf

Formula	C₂₂H₁₇F₂N₃O₄
MW	425.39
InChIKey	UFQQUJMKDJKXIG-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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	2.2756
PSA	103.92
MR	113.763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.32365
PM7_Total_Energy_ev	-5601.35394
PM7_Electronic_Energy_ev	-41946.64551
PM7_Dipole_Debye	4.40435
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	407.79
PM7_COSMO_Volue_cubic_ang	462.05
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	3.842515921949804
OPENEYE_Name	6-[(2~{E})-2-[(2,4-difluorophenyl)methylene]hydrazino]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(cc4F)F)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(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/h1-9,14,26,28-29H,10-11H2
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/h1-9,14,26,28-29H,10-11H2/b25-9+
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;w19;s17s18s22;s14s23;d17;d18;s20;s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s25;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0112,-2.9855,0;3.4805,-.0074,0;-.88,-3.4806,0;-.0253,-4.9906,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;-.8915,-4.4805,0;.8523,-4.5007,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;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;-1.7625,-4.9718,0;1.714,-5.0081,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0076,-2.4855,0;3.9121,-.2598,0;-1.3109,-3.2269,0;-.0311,-5.4906,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5185926_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185926_t0.sdf