CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187849_t0 (2529787)

Formula C₂₀H₁₈FNO₄

MW 355.37

InChIKey TYACDCPJEQGRAB-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.5781

PSA 66.84

MR 98.4498

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.25933

PM7_Total_Energy_ev -4532.56032

PM7_Electronic_Energy_ev -35057.50598

PM7_Dipole_Debye 4.17878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 343.33

PM7_COSMO_Volue_cubic_ang 407.09

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 3.108384143407122

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(c(c3)F)C)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)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/h3-9,24H,10-11H2,1-2H3

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/h3-9,24H,10-11H2,1-2H3

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:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;s8;d13;;s14;s14s15;s10;;s9;s11s15s20;d15;d16;s13;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1488,3.7736,0;1.3696,4.749,0;3.0895,1.006,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;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;-.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;.1776,-2.627,0;4.0264,4.6577,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6708,3.6268,0;1.003,5.089,0;3.0902,1.506,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;2.0636,6.1299,0;3.0389,5.9091,0;2.6616,6.5072,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5187849_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.sdf

Formula	C₂₀H₁₈FNO₄
MW	355.37
InChIKey	TYACDCPJEQGRAB-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.5781
PSA	66.84
MR	98.4498
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.25933
PM7_Total_Energy_ev	-4532.56032
PM7_Electronic_Energy_ev	-35057.50598
PM7_Dipole_Debye	4.17878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	343.33
PM7_COSMO_Volue_cubic_ang	407.09
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	3.108384143407122
OPENEYE_Name	methyl 1-[(3-fluoro-4-methyl-phenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(c(c3)F)C)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)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/h3-9,24H,10-11H2,1-2H3
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/h3-9,24H,10-11H2,1-2H3
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:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;s8;d13;;s14;s14s15;s10;;s9;s11s15s20;d15;d16;s13;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1488,3.7736,0;1.3696,4.749,0;3.0895,1.006,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;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;-.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;.1776,-2.627,0;4.0264,4.6577,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6708,3.6268,0;1.003,5.089,0;3.0902,1.506,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;2.0636,6.1299,0;3.0389,5.9091,0;2.6616,6.5072,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5187849_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187849_t0.sdf