CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198512_t1 (2541433)

Formula C₂₀H₁₇F₂NO₄

MW 373.36

InChIKey AYKCPSYSJPZJRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

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 2.25

logP 2.7475

PSA 65.37

MR 96.7255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.16027

PM7_Total_Energy_ev -4983.52977

PM7_Electronic_Energy_ev -37035.23377

PM7_Dipole_Debye 6.02221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 359.96

PM7_COSMO_Volue_cubic_ang 416.58

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 3.5010237401217776

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

SMILES c1cc(c(cc1Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=C(CC3)F)F)C

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=C(F)CC2)Cc1ccc(c(c1)F)C

InChI 1/C20H17F2NO4/c1-11-3-4-12(7-16(11)22)10-23-17-6-5-13(21)8-14(17)19(25)15(9-18(23)24)20(26)27-2/h3-4,7-9H,5-6,10H2,1-2H3

InChI_3D 1S/C20H17F2NO4/c1-11-3-4-12(7-16(11)22)10-23-17-6-5-13(21)8-14(17)19(25)15(9-18(23)24)20(26)27-2/h3-4,7-9H,5-6,10H2,1-2H3

AuxInfo 1/0/N:18,19,2,1,4,3,6,5,17,20,9,8,11,7,14,12,10,15,13,16,26,27,21,22,24,23,25/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;s13;;s14;d14s15;s9;;s8;s10s15s20;d15;d16;d13;s16s19;s11;s12;s1;s2;s3;s3;s4;s4;s5;s6;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:1.1488,3.7736,0;1.3696,4.749,0;3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;4.0264,4.6577,0;.6708,3.6268,0;1.003,5.089,0;2.7682,1.3891,0;3.4119,1.3882,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.2051,3.0441,0;-.5,.0004,0;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;

Duplicates CHEMBL5198512_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.sdf

Formula	C₂₀H₁₇F₂NO₄
MW	373.36
InChIKey	AYKCPSYSJPZJRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
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	2.25
logP	2.7475
PSA	65.37
MR	96.7255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.16027
PM7_Total_Energy_ev	-4983.52977
PM7_Electronic_Energy_ev	-37035.23377
PM7_Dipole_Debye	6.02221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	359.96
PM7_COSMO_Volue_cubic_ang	416.58
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	3.5010237401217776
OPENEYE_Name	methyl 7-fluoro-1-[(3-fluoro-4-methyl-phenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	c1cc(c(cc1Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=C(CC3)F)F)C
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=C(F)CC2)Cc1ccc(c(c1)F)C
InChI	1/C20H17F2NO4/c1-11-3-4-12(7-16(11)22)10-23-17-6-5-13(21)8-14(17)19(25)15(9-18(23)24)20(26)27-2/h3-4,7-9H,5-6,10H2,1-2H3
InChI_3D	1S/C20H17F2NO4/c1-11-3-4-12(7-16(11)22)10-23-17-6-5-13(21)8-14(17)19(25)15(9-18(23)24)20(26)27-2/h3-4,7-9H,5-6,10H2,1-2H3
AuxInfo	1/0/N:18,19,2,1,4,3,6,5,17,20,9,8,11,7,14,12,10,15,13,16,26,27,21,22,24,23,25/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;s13;;s14;d14s15;s9;;s8;s10s15s20;d15;d16;d13;s16s19;s11;s12;s1;s2;s3;s3;s4;s4;s5;s6;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:1.1488,3.7736,0;1.3696,4.749,0;3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3305,5.0442,0;2.222,.5029,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;4.0264,4.6577,0;.6708,3.6268,0;1.003,5.089,0;2.7682,1.3891,0;3.4119,1.3882,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.2051,3.0441,0;-.5,.0004,0;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;
Duplicates	CHEMBL5198512_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t1.sdf