CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198512_t0 (2541432)

Formula C₂₀H₁₇F₂NO₄

MW 373.36

InChIKey BATMYQWHTYFALT-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 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 3.1

logP 3.7172

PSA 66.84

MR 98.4078

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.08693

PM7_Total_Energy_ev -4984.68142

PM7_Electronic_Energy_ev -37606.46489

PM7_Dipole_Debye 3.02205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 351.74

PM7_COSMO_Volue_cubic_ang 415.77

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.4386305951795375

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

SMILES c1cc(c(cc1CN2c3ccc(cc3C(=C(CC2=O)C(=O)OC)O)F)F)C

Canonical_SMILES COC(=O)C1=C(O)c2cc(F)ccc2N(C(=O)C1)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/h3-8,25H,9-10H2,1-2H3

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/h3-8,25H,9-10H2,1-2H3

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;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;d13;;s14;s14s15;s9;;s8;s10s15s20;d15;d16;s13;s16s19;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/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;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;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 CHEMBL5198512_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.sdf

Formula	C₂₀H₁₇F₂NO₄
MW	373.36
InChIKey	BATMYQWHTYFALT-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	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	3.1
logP	3.7172
PSA	66.84
MR	98.4078
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.08693
PM7_Total_Energy_ev	-4984.68142
PM7_Electronic_Energy_ev	-37606.46489
PM7_Dipole_Debye	3.02205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	351.74
PM7_COSMO_Volue_cubic_ang	415.77
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.4386305951795375
OPENEYE_Name	methyl 7-fluoro-1-[(3-fluoro-4-methyl-phenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1cc(c(cc1CN2c3ccc(cc3C(=C(CC2=O)C(=O)OC)O)F)F)C
Canonical_SMILES	COC(=O)C1=C(O)c2cc(F)ccc2N(C(=O)C1)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/h3-8,25H,9-10H2,1-2H3
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/h3-8,25H,9-10H2,1-2H3
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;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;d13;;s14;s14s15;s9;;s8;s10s15s20;d15;d16;s13;s16s19;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/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;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;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	CHEMBL5198512_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198512_t0.sdf