CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190502_t1 (2532737)

Formula C₂₂H₂₂FNO₆

MW 415.42

InChIKey MCKRNAUNZHRMMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0493

PSA 83.83

MR 108.459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.02116

PM7_Total_Energy_ev -5420.88843

PM7_Electronic_Energy_ev -45334.31906

PM7_Dipole_Debye 5.14785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 386.72

PM7_COSMO_Volue_cubic_ang 478.33

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 3.3616828068531657

OPENEYE_Name methyl (8~{R})-1-[(3-fluoro-4-methyl-phenyl)methyl]-7,8-dimethoxy-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES c1cc(c(cc1Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=C(C(C3)OC)OC)F)C

Canonical_SMILES COC1=Cc2c(=O)c(cc(=O)n(c2C[C@H]1OC)Cc1ccc(c(c1)F)C)C(=O)OC

InChI 1/C22H22FNO6/c1-12-5-6-13(7-16(12)23)11-24-17-10-19(29-3)18(28-2)8-14(17)21(26)15(9-20(24)25)22(27)30-4/h5-9,19H,10-11H2,1-4H3

InChI_3D 1S/C22H22FNO6/c1-12-5-6-13(7-16(12)23)11-24-17-10-19(29-3)18(28-2)8-14(17)21(26)15(9-20(24)25)22(27)30-4/h5-9,19H,10-11H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:18,19,20,21,2,1,4,3,17,5,22,8,7,6,14,12,9,10,11,15,13,16,30,23,24,26,25,27,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s2;s5d6;d3;s5s10;s4d8;s6;s13;;s14;d14s15;s8;;;;s7;s9s15s22;d15;d16;d13;s10s19;s11s20;s16s21;s12;s1;s2;s3;s4;s5;s5;s11;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.1488,3.7736,0;1.3696,4.749,0;3.0837,-1.0052,0;2.84,3.3857,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;3.9567,-.5076,0;3.9596,.4979,0;3.0705,4.364,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.5512,6.0195,0;5.6887,-.5149,0;4.9111,3.078,0;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.8206,-1.0112,0;4.5651,2.1398,0;.1776,-2.627,0;4.0264,4.6577,0;.6708,3.6268,0;1.003,5.089,0;3.0816,-1.5052,0;3.2051,3.0441,0;2.7682,1.3891,0;3.4119,1.3882,0;4.4517,.4093,0;-.5,.0004,0;2.0636,6.1299,0;3.0389,5.9091,0;2.6616,6.5072,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.442,3.251,0;5.3803,2.905,0;5.0842,3.5471,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;

Duplicates CHEMBL5190502_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.sdf

Formula	C₂₂H₂₂FNO₆
MW	415.42
InChIKey	MCKRNAUNZHRMMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0493
PSA	83.83
MR	108.459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.02116
PM7_Total_Energy_ev	-5420.88843
PM7_Electronic_Energy_ev	-45334.31906
PM7_Dipole_Debye	5.14785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	386.72
PM7_COSMO_Volue_cubic_ang	478.33
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	3.3616828068531657
OPENEYE_Name	methyl (8~{R})-1-[(3-fluoro-4-methyl-phenyl)methyl]-7,8-dimethoxy-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	c1cc(c(cc1Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=C(C(C3)OC)OC)F)C
Canonical_SMILES	COC1=Cc2c(=O)c(cc(=O)n(c2C[C@H]1OC)Cc1ccc(c(c1)F)C)C(=O)OC
InChI	1/C22H22FNO6/c1-12-5-6-13(7-16(12)23)11-24-17-10-19(29-3)18(28-2)8-14(17)21(26)15(9-20(24)25)22(27)30-4/h5-9,19H,10-11H2,1-4H3
InChI_3D	1S/C22H22FNO6/c1-12-5-6-13(7-16(12)23)11-24-17-10-19(29-3)18(28-2)8-14(17)21(26)15(9-20(24)25)22(27)30-4/h5-9,19H,10-11H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:18,19,20,21,2,1,4,3,17,5,22,8,7,6,14,12,9,10,11,15,13,16,30,23,24,26,25,27,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s2;s5d6;d3;s5s10;s4d8;s6;s13;;s14;d14s15;s8;;;;s7;s9s15s22;d15;d16;d13;s10s19;s11s20;s16s21;s12;s1;s2;s3;s4;s5;s5;s11;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:1.1488,3.7736,0;1.3696,4.749,0;3.0837,-1.0052,0;2.84,3.3857,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;3.9567,-.5076,0;3.9596,.4979,0;3.0705,4.364,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;2.5512,6.0195,0;5.6887,-.5149,0;4.9111,3.078,0;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.8206,-1.0112,0;4.5651,2.1398,0;.1776,-2.627,0;4.0264,4.6577,0;.6708,3.6268,0;1.003,5.089,0;3.0816,-1.5052,0;3.2051,3.0441,0;2.7682,1.3891,0;3.4119,1.3882,0;4.4517,.4093,0;-.5,.0004,0;2.0636,6.1299,0;3.0389,5.9091,0;2.6616,6.5072,0;5.4406,-.0808,0;5.9369,-.949,0;6.1228,-.2667,0;4.442,3.251,0;5.3803,2.905,0;5.0842,3.5471,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;
Duplicates	CHEMBL5190502_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t1.sdf