CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196208_t1 (2538963)

Formula C₂₀H₁₈FNO₅

MW 371.37

InChIKey VZODYMWPZDINPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.1505

PSA 74.6

MR 98.2005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.2163

PM7_Total_Energy_ev -4826.03241

PM7_Electronic_Energy_ev -36756.33444

PM7_Dipole_Debye 7.09252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 364.05

PM7_COSMO_Volue_cubic_ang 420.21

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.3392711726384365

OPENEYE_Name methyl 1-[(3-fluoro-4-methoxy-phenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(c(c3)F)OC)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(c(c1)F)OC

InChI 1/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3,5,7-10H,4,6,11H2,1-2H3

InChI_3D 1S/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3,5,7-10H,4,6,11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,5,4,6,7,17,20,9,8,14,12,10,11,15,13,16,27,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s2;d4;;s3;s4d7;s5d8;s6;s7d11;s8;s13;;s14;d14s15;;;s9;s10s15s20;d15;d16;d13;s11s18;s16s19;s12;s1;s2;s2;s3;s4;s5;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0038,4.1149,0;3.0895,1.006,0;3.2331,5.0883,0;1.3138,4.5079,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;2.499,5.775,0;1.5356,5.4883,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.0001,7.4336,0;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;2.7284,6.7484,0;.1776,-2.627,0;.8053,6.1714,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.369,3.7734,0;2.7682,1.3891,0;3.4119,1.3882,0;3.7117,5.2331,0;.8358,4.3611,0;-.5,.0004,0;1.6574,7.0695,0;2.3427,7.7978,0;1.6359,7.7763,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.3357,2.9594,0;2.31,2.7344,0;

Duplicates CHEMBL5196208_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.sdf

Formula	C₂₀H₁₈FNO₅
MW	371.37
InChIKey	VZODYMWPZDINPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.1505
PSA	74.6
MR	98.2005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.2163
PM7_Total_Energy_ev	-4826.03241
PM7_Electronic_Energy_ev	-36756.33444
PM7_Dipole_Debye	7.09252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	364.05
PM7_COSMO_Volue_cubic_ang	420.21
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.3392711726384365
OPENEYE_Name	methyl 1-[(3-fluoro-4-methoxy-phenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(c(c3)F)OC)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(c(c1)F)OC
InChI	1/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3,5,7-10H,4,6,11H2,1-2H3
InChI_3D	1S/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3,5,7-10H,4,6,11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,5,4,6,7,17,20,9,8,14,12,10,11,15,13,16,27,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s2;d4;;s3;s4d7;s5d8;s6;s7d11;s8;s13;;s14;d14s15;;;s9;s10s15s20;d15;d16;d13;s11s18;s16s19;s12;s1;s2;s2;s3;s4;s5;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0038,4.1149,0;3.0895,1.006,0;3.2331,5.0883,0;1.3138,4.5079,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;2.499,5.775,0;1.5356,5.4883,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.0001,7.4336,0;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;2.7284,6.7484,0;.1776,-2.627,0;.8053,6.1714,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.369,3.7734,0;2.7682,1.3891,0;3.4119,1.3882,0;3.7117,5.2331,0;.8358,4.3611,0;-.5,.0004,0;1.6574,7.0695,0;2.3427,7.7978,0;1.6359,7.7763,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.3357,2.9594,0;2.31,2.7344,0;
Duplicates	CHEMBL5196208_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t1.sdf