CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187954_t0 (2529890)

Formula C₁₉H₁₆FNO₄

MW 341.34

InChIKey DIZRGCCLYSGEBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

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 2.66

logP 3.2697

PSA 66.84

MR 93.4838

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.69316

PM7_Total_Energy_ev -4382.46004

PM7_Electronic_Energy_ev -32680.9562

PM7_Dipole_Debye 4.04292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 326

PM7_COSMO_Volue_cubic_ang 386.85

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 3.175141878904373

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)F)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(cc1)F

InChI 1/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2-9,23H,10-11H2,1H3

InChI_3D 1S/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2-9,23H,10-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,17,19,10,12,9,14,11,15,13,16,25,20,21,23,22,24/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;s10;s11s15s19;d15;d16;s13;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;3.0895,1.006,0;1.372,4.7499,0;3.0625,4.3594,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.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;2.5566,6.0237,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;3.0902,1.506,0;1.0054,5.0898,0;3.5411,4.5041,0;-.3915,-.3111,0;-.391,.3116,0;-.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 CHEMBL5187954_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.sdf

Formula	C₁₉H₁₆FNO₄
MW	341.34
InChIKey	DIZRGCCLYSGEBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
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	2.66
logP	3.2697
PSA	66.84
MR	93.4838
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.69316
PM7_Total_Energy_ev	-4382.46004
PM7_Electronic_Energy_ev	-32680.9562
PM7_Dipole_Debye	4.04292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	326
PM7_COSMO_Volue_cubic_ang	386.85
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	3.175141878904373
OPENEYE_Name	methyl 1-[(4-fluorophenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)F)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(cc1)F
InChI	1/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2-9,23H,10-11H2,1H3
InChI_3D	1S/C19H16FNO4/c1-25-19(24)15-10-17(22)21(11-12-6-8-13(20)9-7-12)16-5-3-2-4-14(16)18(15)23/h2-9,23H,10-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,17,19,10,12,9,14,11,15,13,16,25,20,21,23,22,24/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;s10;s11s15s19;d15;d16;s13;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;3.0895,1.006,0;1.372,4.7499,0;3.0625,4.3594,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.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;2.5566,6.0237,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;3.0902,1.506,0;1.0054,5.0898,0;3.5411,4.5041,0;-.3915,-.3111,0;-.391,.3116,0;-.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	CHEMBL5187954_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187954_t0.sdf