CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190502_t0 (2532736)

Formula C₂₂H₂₂FNO₆

MW 415.42

InChIKey QTIOZCJECWWORP-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.5953

PSA 85.3

MR 111.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.33195

PM7_Total_Energy_ev -5422.06526

PM7_Electronic_Energy_ev -45204.555

PM7_Dipole_Debye 4.6354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 395.82

PM7_COSMO_Volue_cubic_ang 475.77

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.117053076923077

OPENEYE_Name methyl 1-[(3-fluoro-4-methyl-phenyl)methyl]-5-hydroxy-7,8-dimethoxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES c1cc(c(cc1CN2c3cc(c(cc3C(=C(CC2=O)C(=O)OC)O)OC)OC)F)C

Canonical_SMILES COC(=O)C1=C(O)c2cc(OC)c(cc2N(C(=O)C1)Cc1ccc(c(c1)F)C)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/h5-8,10,26H,9,11H2,1-4H3

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/h5-8,10,26H,9,11H2,1-4H3

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:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s3;s5d10;s4d8;s6;d13;;s14;s14s15;s8;;;;s7;s9s15s22;d15;d16;s13;s10s19;s11s20;s16s21;s12;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/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;4.8315,1.9945,0;-.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;4.8276,.9945,0;.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;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;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;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;

Duplicates CHEMBL5190502_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.sdf

Formula	C₂₂H₂₂FNO₆
MW	415.42
InChIKey	QTIOZCJECWWORP-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.5953
PSA	85.3
MR	111.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.33195
PM7_Total_Energy_ev	-5422.06526
PM7_Electronic_Energy_ev	-45204.555
PM7_Dipole_Debye	4.6354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	395.82
PM7_COSMO_Volue_cubic_ang	475.77
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.117053076923077
OPENEYE_Name	methyl 1-[(3-fluoro-4-methyl-phenyl)methyl]-5-hydroxy-7,8-dimethoxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1cc(c(cc1CN2c3cc(c(cc3C(=C(CC2=O)C(=O)OC)O)OC)OC)F)C
Canonical_SMILES	COC(=O)C1=C(O)c2cc(OC)c(cc2N(C(=O)C1)Cc1ccc(c(c1)F)C)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/h5-8,10,26H,9,11H2,1-4H3
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/h5-8,10,26H,9,11H2,1-4H3
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:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s2;d5s6;s3;s5d10;s4d8;s6;d13;;s14;s14s15;s8;;;;s7;s9s15s22;d15;d16;s13;s10s19;s11s20;s16s21;s12;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/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;4.8315,1.9945,0;-.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;4.8276,.9945,0;.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;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;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;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5190502_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190502_t0.sdf