CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186314 (2528160)

Formula C₂₁H₂₀FN₃O₃

MW 381.41

InChIKey UANLZMJREXBLIQ-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9511

PSA 84.08

MR 102.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.70368

PM7_Total_Energy_ev -4758.15701

PM7_Electronic_Energy_ev -37029.73814

PM7_Dipole_Debye 4.57843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 392.26

PM7_COSMO_Volue_cubic_ang 450.86

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 3.3116780609256007

OPENEYE_Name 2-fluoro-~{N}-(3-methoxycyclobutyl)-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzamide

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)NC4CC(C4)OC)F

Canonical_SMILES CO[C@@H]1C[C@@H](C1)NC(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)/f/h23,25H

InChI_3D 1S/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)/t13-,14+

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,21,16,17,11,18,19,8,9,10,12,13,15,14,28,24,22,23,26,25,27/E:(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;;s16s17;s16s17;;s11s13;d13;s14s22;s15s18;d14;d15;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s23;s24;/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;-2.3819,-5.3639,0;-1.017,-5.7341,0;-1.5144,-4.8665,0;-1.8846,-6.2314,0;-3.6197,-7.2261,0;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;-2.7522,-6.7288,0;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;-2.6306,-4.9301,0;-2.8157,-5.6125,0;-.7684,-6.1679,0;-.5833,-5.4854,0;-1.7631,-4.4327,0;-1.6359,-6.6652,0;-3.8684,-6.7923,0;-3.371,-7.6599,0;-4.0535,-7.4748,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;.0054,-3.4962,0;

Duplicates CHEMBL5186314

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.sdf

Formula	C₂₁H₂₀FN₃O₃
MW	381.41
InChIKey	UANLZMJREXBLIQ-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9511
PSA	84.08
MR	102.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.70368
PM7_Total_Energy_ev	-4758.15701
PM7_Electronic_Energy_ev	-37029.73814
PM7_Dipole_Debye	4.57843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	392.26
PM7_COSMO_Volue_cubic_ang	450.86
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	3.3116780609256007
OPENEYE_Name	2-fluoro-~{N}-(3-methoxycyclobutyl)-5-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]benzamide
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)NC4CC(C4)OC)F
Canonical_SMILES	CO[C@@H]1C[C@@H](C1)NC(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)/f/h23,25H
InChI_3D	1S/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)/t13-,14+
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,21,16,17,11,18,19,8,9,10,12,13,15,14,28,24,22,23,26,25,27/E:(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;;s16s17;s16s17;;s11s13;d13;s14s22;s15s18;d14;d15;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s23;s24;/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;-2.3819,-5.3639,0;-1.017,-5.7341,0;-1.5144,-4.8665,0;-1.8846,-6.2314,0;-3.6197,-7.2261,0;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;-2.7522,-6.7288,0;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;-2.6306,-4.9301,0;-2.8157,-5.6125,0;-.7684,-6.1679,0;-.5833,-5.4854,0;-1.7631,-4.4327,0;-1.6359,-6.6652,0;-3.8684,-6.7923,0;-3.371,-7.6599,0;-4.0535,-7.4748,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;.0054,-3.4962,0;
Duplicates	CHEMBL5186314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186314.sdf