CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199071_p7 (2542015)

Formula C₂₇H₂₆F₂N₃O₄

MW 494.52

InChIKey HSYFRNDMUUIVOL-WVNGBDRINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.5098

PSA 81.1

MR 134.089

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.60559

PM7_Total_Energy_ev -6330.81527

PM7_Electronic_Energy_ev -52096.2727

PM7_Dipole_Debye 34.49111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 486.11

PM7_COSMO_Volue_cubic_ang 554.13

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 6.215

PM7_Global_Hardness_ev 3.1075

PM7_Global_Softness_ev 0.32180209171359614

PM7_Chemical_Potential_ev -6.9425

PM7_Electronigativity_ev 6.9425

PM7_Back_Donation_Energy_ev -0.776875

PM7_Electrophilicity_ev 7.755157884151247

OPENEYE_Name 3-(2,4-difluoroanilino)-~{N}-(2-morpholin-4-ium-4-ylethyl)-11-oxo-6~{H}-benzo[c][1]benzoxepine-9-carboxamide

SMILES c1cc(cc2c1C(=O)c3cc(ccc3CO2)C(=O)NCC[NH+]4CCOCC4)Nc5ccc(cc5F)F

Canonical_SMILES Fc1ccc(c(c1)F)Nc1ccc2c(c1)OCc1c(C2=O)cc(cc1)C(=O)NCC[NH+]1CCOCC1

InChI 1/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/p+1/fC27H26F2N3O4/h30,32H/q+1

InChI_3D 1S/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/p+1

AuxInfo 1/1/N:2,3,6,4,1,5,27,26,22,23,24,25,7,9,8,21,12,13,17,14,10,11,18,15,16,19,20,35,36,30,29,28,31,32,34,33/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1;s7;s2d7;s3d11;s4d8;s5;s8d10;s6d9;s9d15;s10s11;s12;s13;;;s22;s23;;s26;s22s23s26;s14s15;s20s27;d19;d20;s16s21;s24s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s28;/rC:9.1589,-4.2172,0;4.5587,-4.9115,0;5.2051,-5.6845,0;10.0782,-4.6418,0;12.483,-4.8029,0;13.2996,-4.2257,0;5.8922,-3.7943,0;9.3464,-6.2297,0;14.3051,-5.6398,0;8.3395,-4.8038,0;6.5354,-4.5601,0;4.9022,-3.9665,0;6.1918,-5.5052,0;10.172,-5.648,0;12.5779,-5.8036,0;8.4332,-5.81,0;14.2102,-4.6391,0;13.4894,-6.2272,0;7.4941,-4.2509,0;4.2601,-3.1998,0;6.706,-6.3724,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;11.7612,-6.3807,0;3.2752,-3.3725,0;7.6274,-3.2598,0;4.6031,-2.2604,0;7.7008,-6.5092,0;.8675,1.5129,0;15.0243,-4.0584,0;13.5838,-7.2227,0;9.1118,-3.7194,0;4.0663,-4.998,0;5.0349,-6.1546,0;10.4864,-4.3531,0;12.0286,-4.5942,0;13.2524,-3.728,0;6.0637,-3.3247,0;9.3921,-6.7276,0;14.7604,-5.8465,0;6.7497,-6.8705,0;6.2301,-6.5256,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;11.8069,-6.8786,0;3.1037,-3.8422,0;.5465,-.8808,0;

Duplicates CHEMBL5199071_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.sdf

Formula	C₂₇H₂₆F₂N₃O₄
MW	494.52
InChIKey	HSYFRNDMUUIVOL-WVNGBDRINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.5098
PSA	81.1
MR	134.089
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.60559
PM7_Total_Energy_ev	-6330.81527
PM7_Electronic_Energy_ev	-52096.2727
PM7_Dipole_Debye	34.49111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	486.11
PM7_COSMO_Volue_cubic_ang	554.13
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	6.215
PM7_Global_Hardness_ev	3.1075
PM7_Global_Softness_ev	0.32180209171359614
PM7_Chemical_Potential_ev	-6.9425
PM7_Electronigativity_ev	6.9425
PM7_Back_Donation_Energy_ev	-0.776875
PM7_Electrophilicity_ev	7.755157884151247
OPENEYE_Name	3-(2,4-difluoroanilino)-~{N}-(2-morpholin-4-ium-4-ylethyl)-11-oxo-6~{H}-benzo[c][1]benzoxepine-9-carboxamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3CO2)C(=O)NCC[NH+]4CCOCC4)Nc5ccc(cc5F)F
Canonical_SMILES	Fc1ccc(c(c1)F)Nc1ccc2c(c1)OCc1c(C2=O)cc(cc1)C(=O)NCC[NH+]1CCOCC1
InChI	1/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/p+1/fC27H26F2N3O4/h30,32H/q+1
InChI_3D	1S/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/p+1
AuxInfo	1/1/N:2,3,6,4,1,5,27,26,22,23,24,25,7,9,8,21,12,13,17,14,10,11,18,15,16,19,20,35,36,30,29,28,31,32,34,33/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1;s7;s2d7;s3d11;s4d8;s5;s8d10;s6d9;s9d15;s10s11;s12;s13;;;s22;s23;;s26;s22s23s26;s14s15;s20s27;d19;d20;s16s21;s24s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s28;/rC:9.1589,-4.2172,0;4.5587,-4.9115,0;5.2051,-5.6845,0;10.0782,-4.6418,0;12.483,-4.8029,0;13.2996,-4.2257,0;5.8922,-3.7943,0;9.3464,-6.2297,0;14.3051,-5.6398,0;8.3395,-4.8038,0;6.5354,-4.5601,0;4.9022,-3.9665,0;6.1918,-5.5052,0;10.172,-5.648,0;12.5779,-5.8036,0;8.4332,-5.81,0;14.2102,-4.6391,0;13.4894,-6.2272,0;7.4941,-4.2509,0;4.2601,-3.1998,0;6.706,-6.3724,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;11.7612,-6.3807,0;3.2752,-3.3725,0;7.6274,-3.2598,0;4.6031,-2.2604,0;7.7008,-6.5092,0;.8675,1.5129,0;15.0243,-4.0584,0;13.5838,-7.2227,0;9.1118,-3.7194,0;4.0663,-4.998,0;5.0349,-6.1546,0;10.4864,-4.3531,0;12.0286,-4.5942,0;13.2524,-3.728,0;6.0637,-3.3247,0;9.3921,-6.7276,0;14.7604,-5.8465,0;6.7497,-6.8705,0;6.2301,-6.5256,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;11.8069,-6.8786,0;3.1037,-3.8422,0;.5465,-.8808,0;
Duplicates	CHEMBL5199071_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p7.sdf