CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185911 (2527730)

Formula C₂₀H₁₈FN₃O₃

MW 367.38

InChIKey IHLQQRVPAWTHQV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0617

PSA 75.29

MR 102.172

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.64878

PM7_Total_Energy_ev -4607.76052

PM7_Electronic_Energy_ev -34877.96102

PM7_Dipole_Debye 3.34075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 371.4

PM7_COSMO_Volue_cubic_ang 420.59

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 3.2192707722098346

OPENEYE_Name 4-[[4-fluoro-3-(3-methoxyazetidine-1-carbonyl)phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)OC)F

Canonical_SMILES COC1CN(C1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C20H18FN3O3/c1-27-13-10-24(11-13)20(26)16-8-12(6-7-17(16)21)9-18-14-4-2-3-5-15(14)19(25)23-22-18/h2-8,13H,9-11H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H18FN3O3/c1-27-13-10-24(11-13)20(26)16-8-12(6-7-17(16)21)9-18-14-4-2-3-5-15(14)19(25)23-22-18/h2-8,13H,9-11H2,1H3,(H,23,25)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,20,16,17,11,18,8,9,10,12,13,14,15,27,21,22,23,24,25,26/E:(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;;s16s17;;s11s13;d13;s14s21;s15s16s17;d14;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.8683,-4.4988,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-1.7303,-1.3519,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;.0038,-3.9962,0;2.5985,2.5124,0;.8653,-5.4988,0;-1.4745,-2.3187,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-1.247,-1.224,0;-2.2137,-1.4799,0;-1.8583,-.8686,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5185911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.sdf

Formula	C₂₀H₁₈FN₃O₃
MW	367.38
InChIKey	IHLQQRVPAWTHQV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0617
PSA	75.29
MR	102.172
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.64878
PM7_Total_Energy_ev	-4607.76052
PM7_Electronic_Energy_ev	-34877.96102
PM7_Dipole_Debye	3.34075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	371.4
PM7_COSMO_Volue_cubic_ang	420.59
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	3.2192707722098346
OPENEYE_Name	4-[[4-fluoro-3-(3-methoxyazetidine-1-carbonyl)phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CC(C4)OC)F
Canonical_SMILES	COC1CN(C1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C20H18FN3O3/c1-27-13-10-24(11-13)20(26)16-8-12(6-7-17(16)21)9-18-14-4-2-3-5-15(14)19(25)23-22-18/h2-8,13H,9-11H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H18FN3O3/c1-27-13-10-24(11-13)20(26)16-8-12(6-7-17(16)21)9-18-14-4-2-3-5-15(14)19(25)23-22-18/h2-8,13H,9-11H2,1H3,(H,23,25)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,20,16,17,11,18,8,9,10,12,13,14,15,27,21,22,23,24,25,26/E:(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;;s16s17;;s11s13;d13;s14s21;s15s16s17;d14;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.8683,-4.4988,0;-.9628,-4.252,0;-.252,-3.0295,0;-1.2186,-3.2854,0;-1.7303,-1.3519,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;.0038,-3.9962,0;2.5985,2.5124,0;.8653,-5.4988,0;-1.4745,-2.3187,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.4461,-4.3799,0;-.8349,-4.7354,0;.2314,-2.9016,0;-.3799,-2.5462,0;-1.702,-3.4133,0;-1.247,-1.224,0;-2.2137,-1.4799,0;-1.8583,-.8686,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5185911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185911.sdf