CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198796_p7 (2541732)

Formula C₂₀H₂₃FN₅O₄

MW 416.43

InChIKey FMQRFYZJVQBPOW-KIBVLVGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.7358

PSA 105.82

MR 112.989

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.22365

PM7_Total_Energy_ev -5337.92081

PM7_Electronic_Energy_ev -43966.37828

PM7_Dipole_Debye 5.98428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.058

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 395.93

PM7_COSMO_Volue_cubic_ang 459.07

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 11.058

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -7.4535

PM7_Electronigativity_ev 7.4535

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 7.706292446941323

OPENEYE_Name (2~{S})-1-[2-[(4~{S})-4-(fluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4CF)N5CCCC5C(=O)N

Canonical_SMILES FC[C@@H]1COC(=O)N1c1cn2c([nH]1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N

InChI 1/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/p+1/fC20H23FN5O4/h23H,22H2/q+1

InChI_3D 1S/C20H23FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15,23H,1-2,5-7,9,11H2,(H2,22,27)/t13-,15+/m1/s1

AuxInfo 1/1/N:12,13,2,1,15,14,16,3,20,4,17,6,19,5,18,7,8,11,9,10,30,25,21,22,23,24,27,26,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s25;s21;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;.1555,-1.4919,0;.601,-.9428,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;1.2426,-2.5216,0;

Duplicates CHEMBL5198796_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.sdf

Formula	C₂₀H₂₃FN₅O₄
MW	416.43
InChIKey	FMQRFYZJVQBPOW-KIBVLVGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.7358
PSA	105.82
MR	112.989
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.22365
PM7_Total_Energy_ev	-5337.92081
PM7_Electronic_Energy_ev	-43966.37828
PM7_Dipole_Debye	5.98428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.058
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	395.93
PM7_COSMO_Volue_cubic_ang	459.07
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	11.058
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-7.4535
PM7_Electronigativity_ev	7.4535
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	7.706292446941323
OPENEYE_Name	(2~{S})-1-[2-[(4~{S})-4-(fluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4CF)N5CCCC5C(=O)N
Canonical_SMILES	FC[C@@H]1COC(=O)N1c1cn2c([nH]1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N
InChI	1/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/p+1/fC20H23FN5O4/h23H,22H2/q+1
InChI_3D	1S/C20H23FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15,23H,1-2,5-7,9,11H2,(H2,22,27)/t13-,15+/m1/s1
AuxInfo	1/1/N:12,13,2,1,15,14,16,3,20,4,17,6,19,5,18,7,8,11,9,10,30,25,21,22,23,24,27,26,28,29/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s25;s21;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;.1555,-1.4919,0;.601,-.9428,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;1.2426,-2.5216,0;
Duplicates	CHEMBL5198796_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p7.sdf