CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195387_t1 (2538099)

Formula C₂₂H₁₈FN₃O₄

MW 407.4

InChIKey SDIQQLBEFXEZGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

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 1.91

logP 2.9014

PSA 104.25

MR 111.195

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.0082

PM7_Total_Energy_ev -5148.73206

PM7_Electronic_Energy_ev -39961.75766

PM7_Dipole_Debye 2.31416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.724

PM7_COSMO_Area_square_ang 401.96

PM7_COSMO_Volue_cubic_ang 458.96

PM7_Electron_Affinity_ev 1.724

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 3.990956004279219

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4cccc(c4)F)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cccc(c1)F)CO

InChI 1/C22H18FN3O4/c23-14-4-1-3-13(9-14)10-24-25-19-8-7-18-20-16(19)5-2-6-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2

InChI_3D 1S/C22H18FN3O4/c23-14-4-1-3-13(9-14)10-24-25-19-8-7-18-20-16(19)5-2-6-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2/b25-24+

AuxInfo 1/0/N:2,1,6,8,3,4,5,7,9,19,20,21,14,16,22,10,12,13,15,11,17,18,30,23,25,24,28,29,26,27/E:(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;s3;s10;d4s11;s5d11;s6d9;s7d10;d8s9;s12;s13;s14;;;s20s21;s19;s17s18s22;s15w23;d17;d18;s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;4.3115,-5.5163,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3127,-4.5162,0;3.4805,-.0074,0;3.4389,-6.0152,0;2.5776,-4.5091,0;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;2.5675,-5.5142,0;.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;1.6994,-6.0106,0;-.4326,-.2506,0;4.7438,-5.7674,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.7468,-4.268,0;3.9121,-.2598,0;3.4382,-6.5152,0;2.1464,-4.256,0;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 CHEMBL5195387_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.sdf

Formula	C₂₂H₁₈FN₃O₄
MW	407.4
InChIKey	SDIQQLBEFXEZGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
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	1.91
logP	2.9014
PSA	104.25
MR	111.195
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.0082
PM7_Total_Energy_ev	-5148.73206
PM7_Electronic_Energy_ev	-39961.75766
PM7_Dipole_Debye	2.31416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.724
PM7_COSMO_Area_square_ang	401.96
PM7_COSMO_Volue_cubic_ang	458.96
PM7_Electron_Affinity_ev	1.724
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	3.990956004279219
OPENEYE_Name	6-[(~{E})-(3-fluorophenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4cccc(c4)F)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cccc(c1)F)CO
InChI	1/C22H18FN3O4/c23-14-4-1-3-13(9-14)10-24-25-19-8-7-18-20-16(19)5-2-6-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2
InChI_3D	1S/C22H18FN3O4/c23-14-4-1-3-13(9-14)10-24-25-19-8-7-18-20-16(19)5-2-6-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2/b25-24+
AuxInfo	1/0/N:2,1,6,8,3,4,5,7,9,19,20,21,14,16,22,10,12,13,15,11,17,18,30,23,25,24,28,29,26,27/E:(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;s3;s10;d4s11;s5d11;s6d9;s7d10;d8s9;s12;s13;s14;;;s20s21;s19;s17s18s22;s15w23;d17;d18;s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;4.3115,-5.5163,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3127,-4.5162,0;3.4805,-.0074,0;3.4389,-6.0152,0;2.5776,-4.5091,0;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;2.5675,-5.5142,0;.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;1.6994,-6.0106,0;-.4326,-.2506,0;4.7438,-5.7674,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.7468,-4.268,0;3.9121,-.2598,0;3.4382,-6.5152,0;2.1464,-4.256,0;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	CHEMBL5195387_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195387_t1.sdf