CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187849_t1 (2529788)

Formula C₂₀H₁₈FNO₄

MW 355.37

InChIKey SDNZIFMEDDQHLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.4503

PSA 65.37

MR 96.6745

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.12627

PM7_Total_Energy_ev -4531.35759

PM7_Electronic_Energy_ev -34426.63

PM7_Dipole_Debye 5.861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 353.59

PM7_COSMO_Volue_cubic_ang 408.52

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.3456720052083333

OPENEYE_Name methyl 1-[(3-fluoro-4-methyl-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)C)CC1

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

InChI 1/C20H18FNO4/c1-12-7-8-13(9-16(12)21)11-22-17-6-4-3-5-14(17)19(24)15(10-18(22)23)20(25)26-2/h3,5,7-10H,4,6,11H2,1-2H3

InChI_3D 1S/C20H18FNO4/c1-12-7-8-13(9-16(12)21)11-22-17-6-4-3-5-14(17)19(24)15(10-18(22)23)20(25)26-2/h3,5,7-10H,4,6,11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,6,5,4,7,17,20,10,9,8,14,12,11,15,13,16,26,21,22,24,23,25/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s2;;s3;s4d7;s5;s6d8;s7d10;s8;s13;;s14;d14s15;s10;;s9;s11s15s20;d15;d16;d13;s16s19;s12;s1;s2;s2;s3;s4;s5;s6;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;1.3176,4.5044,0;1.5384,5.4798,0;3.0895,1.006,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.4993,5.775,0;2.222,.5029,0;3.2393,5.0948,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.72,6.7503,0;-.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;.1776,-2.627,0;4.1952,5.3885,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;.8396,4.3576,0;1.1717,5.8197,0;2.7682,1.3891,0;3.4119,1.3882,0;3.3739,3.7749,0;-.5,.0004,0;2.2323,6.8607,0;3.2077,6.6399,0;2.8304,7.2379,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5187849_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.sdf

Formula	C₂₀H₁₈FNO₄
MW	355.37
InChIKey	SDNZIFMEDDQHLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.4503
PSA	65.37
MR	96.6745
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.12627
PM7_Total_Energy_ev	-4531.35759
PM7_Electronic_Energy_ev	-34426.63
PM7_Dipole_Debye	5.861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	353.59
PM7_COSMO_Volue_cubic_ang	408.52
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.3456720052083333
OPENEYE_Name	methyl 1-[(3-fluoro-4-methyl-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)C)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccc(c(c1)F)C
InChI	1/C20H18FNO4/c1-12-7-8-13(9-16(12)21)11-22-17-6-4-3-5-14(17)19(24)15(10-18(22)23)20(25)26-2/h3,5,7-10H,4,6,11H2,1-2H3
InChI_3D	1S/C20H18FNO4/c1-12-7-8-13(9-16(12)21)11-22-17-6-4-3-5-14(17)19(24)15(10-18(22)23)20(25)26-2/h3,5,7-10H,4,6,11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,6,5,4,7,17,20,10,9,8,14,12,11,15,13,16,26,21,22,24,23,25/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s2;;s3;s4d7;s5;s6d8;s7d10;s8;s13;;s14;d14s15;s10;;s9;s11s15s20;d15;d16;d13;s16s19;s12;s1;s2;s2;s3;s4;s5;s6;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;1.3176,4.5044,0;1.5384,5.4798,0;3.0895,1.006,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.4993,5.775,0;2.222,.5029,0;3.2393,5.0948,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.72,6.7503,0;-.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;.1776,-2.627,0;4.1952,5.3885,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;.8396,4.3576,0;1.1717,5.8197,0;2.7682,1.3891,0;3.4119,1.3882,0;3.3739,3.7749,0;-.5,.0004,0;2.2323,6.8607,0;3.2077,6.6399,0;2.8304,7.2379,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5187849_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t1.sdf