CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192869_t0 (2535316)

Formula C₁₈H₁₅FN₂O₄

MW 342.33

InChIKey DZUDZYVCTGFCTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.0018

PSA 81.08

MR 94.276

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.34395

PM7_Total_Energy_ev -4432.50974

PM7_Electronic_Energy_ev -31581.56217

PM7_Dipole_Debye 2.13365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 330.83

PM7_COSMO_Volue_cubic_ang 378.13

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.671760263929619

OPENEYE_Name (10~{a}~{S})-2-[(4-fluorophenyl)methyl]-7,8-dihydroxy-10,10~{a}-dihydro-5~{H}-imidazo[1,5-b]isoquinoline-1,3-dione

SMILES c1cc(ccc1CN2C(=O)C3Cc4cc(c(cc4CN3C2=O)O)O)F

Canonical_SMILES Fc1ccc(cc1)CN1C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)O)O

InChI 1/C18H15FN2O4/c19-13-3-1-10(2-4-13)8-21-17(24)14-5-11-6-15(22)16(23)7-12(11)9-20(14)18(21)25/h1-4,6-7,14,22-23H,5,8-9H2

InChI_3D 1S/C18H15FN2O4/c19-13-3-1-10(2-4-13)8-21-17(24)14-5-11-6-15(22)16(23)7-12(11)9-20(14)18(21)25/h1-4,6-7,14,22-23H,5,8-9H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,15,5,6,18,16,9,7,8,12,17,10,11,13,14,25,20,19,23,24,21,22/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;;s7;s8;s13s15;s9;s13s14s18;s14s16s17;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s23;s24;/rC:7.5212,.362,0;7.5206,-1.373,0;8.5264,.3616,0;8.5258,-1.3734,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;7.0234,-.5054,0;;0,-1.0057,0;9.0338,-.506,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6012,.5067,0;2.6037,-1.5046,0;3.4726,-.0003,0;6.0234,-.505,0;5.0234,-.5047,0;3.4722,-1.0081,0;4.7406,1.2617,0;4.7394,-2.2711,0;-.8675,.4975,0;-.8653,-1.5069,0;10.0338,-.5063,0;7.2707,.7947,0;7.2698,-1.8056,0;8.7752,.7953,0;8.7744,-1.8072,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;2.9242,-1.8884,0;2.2821,-1.8874,0;3.0391,-.2495,0;6.0232,-1.005,0;6.0236,-.005,0;-1.2998,.2462,0;-.8646,-2.0069,0;

Duplicates CHEMBL5192869_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.sdf

Formula	C₁₈H₁₅FN₂O₄
MW	342.33
InChIKey	DZUDZYVCTGFCTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.0018
PSA	81.08
MR	94.276
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.34395
PM7_Total_Energy_ev	-4432.50974
PM7_Electronic_Energy_ev	-31581.56217
PM7_Dipole_Debye	2.13365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	330.83
PM7_COSMO_Volue_cubic_ang	378.13
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.671760263929619
OPENEYE_Name	(10~{a}~{S})-2-[(4-fluorophenyl)methyl]-7,8-dihydroxy-10,10~{a}-dihydro-5~{H}-imidazo[1,5-b]isoquinoline-1,3-dione
SMILES	c1cc(ccc1CN2C(=O)C3Cc4cc(c(cc4CN3C2=O)O)O)F
Canonical_SMILES	Fc1ccc(cc1)CN1C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)O)O
InChI	1/C18H15FN2O4/c19-13-3-1-10(2-4-13)8-21-17(24)14-5-11-6-15(22)16(23)7-12(11)9-20(14)18(21)25/h1-4,6-7,14,22-23H,5,8-9H2
InChI_3D	1S/C18H15FN2O4/c19-13-3-1-10(2-4-13)8-21-17(24)14-5-11-6-15(22)16(23)7-12(11)9-20(14)18(21)25/h1-4,6-7,14,22-23H,5,8-9H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,15,5,6,18,16,9,7,8,12,17,10,11,13,14,25,20,19,23,24,21,22/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s5;s6d10;s3d4;;;s7;s8;s13s15;s9;s13s14s18;s14s16s17;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s23;s24;/rC:7.5212,.362,0;7.5206,-1.373,0;8.5264,.3616,0;8.5258,-1.3734,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;7.0234,-.5054,0;;0,-1.0057,0;9.0338,-.506,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6012,.5067,0;2.6037,-1.5046,0;3.4726,-.0003,0;6.0234,-.505,0;5.0234,-.5047,0;3.4722,-1.0081,0;4.7406,1.2617,0;4.7394,-2.2711,0;-.8675,.4975,0;-.8653,-1.5069,0;10.0338,-.5063,0;7.2707,.7947,0;7.2698,-1.8056,0;8.7752,.7953,0;8.7744,-1.8072,0;.8679,1.0078,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;2.9242,-1.8884,0;2.2821,-1.8874,0;3.0391,-.2495,0;6.0232,-1.005,0;6.0236,-.005,0;-1.2998,.2462,0;-.8646,-2.0069,0;
Duplicates	CHEMBL5192869_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192869_t0.sdf