CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186223_p0 (2528057)

Formula C₂₀H₂₂F₃N₅O₄

MW 453.42

InChIKey IPOBYMPJYDLLHC-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.5901

PSA 111.71

MR 111.251

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.9404

PM7_Total_Energy_ev -6262.65206

PM7_Electronic_Energy_ev -49685.38665

PM7_Dipole_Debye 4.39636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 419.79

PM7_COSMO_Volue_cubic_ang 489.1

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.1005

PM7_Electronigativity_ev 4.1005

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.0770970043236567

OPENEYE_Name (2~{S})-3-methyl-2-[[2-[(4~{S})-2-oxo-4-(trifluoromethyl)oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]butanamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)(F)F)NC(C(=O)N)C(C)C

Canonical_SMILES CC([C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)(F)F)C

InChI 1/C20H22F3N5O4/c1-10(2)16(17(24)29)25-11-3-4-12-13(7-11)31-6-5-27-8-15(26-18(12)27)28-14(20(21,22)23)9-32-19(28)30/h3-4,7-8,10,14,16,25H,5-6,9H2,1-2H3,(H2,24,29)/f/h24H2

InChI_3D 1S/C20H22F3N5O4/c1-10(2)16(17(24)29)25-11-3-4-12-13(7-11)31-6-5-27-8-15(26-18(12)27)28-14(20(21,22)23)9-32-19(28)30/h3-4,7-8,10,14,16,25H,5-6,9H2,1-2H3,(H2,24,29)/t14-,16-/m0/s1

AuxInfo 1/1/N:16,17,2,1,12,13,3,4,14,19,6,5,7,15,8,18,11,9,10,20,30,31,32,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;;s11;s16s17s18;s15;s8d9;s4s9s12;s8s10s15;s11;s6s18;d10;d11;s7s13;s10s14;s20;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s24;s25;/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;3.1628,-7.5403,0;4.3,-2.6366,0;4.692,-3.5566,0;-.3065,.9519,0;;2.5976,-9.7037,0;1.1864,-9.7972,0;2.504,-8.2926,0;1.8452,-9.0449,0;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.0014,0,0;4.1438,-7.7346,0;1.7517,-7.6338,0;2.2646,1.2597,0;2.8407,-6.5936,0;4.2171,-4.4367,0;.5007,1.5426,0;1.0983,-.891,0;-.891,-1.0983,0;.2073,-1.9892,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;4.323,-2.1372,0;4.7921,-2.5479,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.927,-9.3275,0;2.2682,-10.0799,0;2.9737,-10.0331,0;1.5626,-10.1266,0;.8103,-9.4678,0;.857,-10.1734,0;2.8802,-8.622,0;1.4691,-8.7155,0;4.4732,-7.3585,0;4.3048,-8.208,0;1.2784,-7.7948,0;

Duplicates CHEMBL5186223_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.sdf

Formula	C₂₀H₂₂F₃N₅O₄
MW	453.42
InChIKey	IPOBYMPJYDLLHC-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.5901
PSA	111.71
MR	111.251
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.9404
PM7_Total_Energy_ev	-6262.65206
PM7_Electronic_Energy_ev	-49685.38665
PM7_Dipole_Debye	4.39636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	419.79
PM7_COSMO_Volue_cubic_ang	489.1
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.1005
PM7_Electronigativity_ev	4.1005
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.0770970043236567
OPENEYE_Name	(2~{S})-3-methyl-2-[[2-[(4~{S})-2-oxo-4-(trifluoromethyl)oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]butanamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)(F)F)NC(C(=O)N)C(C)C
Canonical_SMILES	CC([C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)(F)F)C
InChI	1/C20H22F3N5O4/c1-10(2)16(17(24)29)25-11-3-4-12-13(7-11)31-6-5-27-8-15(26-18(12)27)28-14(20(21,22)23)9-32-19(28)30/h3-4,7-8,10,14,16,25H,5-6,9H2,1-2H3,(H2,24,29)/f/h24H2
InChI_3D	1S/C20H22F3N5O4/c1-10(2)16(17(24)29)25-11-3-4-12-13(7-11)31-6-5-27-8-15(26-18(12)27)28-14(20(21,22)23)9-32-19(28)30/h3-4,7-8,10,14,16,25H,5-6,9H2,1-2H3,(H2,24,29)/t14-,16-/m0/s1
AuxInfo	1/1/N:16,17,2,1,12,13,3,4,14,19,6,5,7,15,8,18,11,9,10,20,30,31,32,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;;s11;s16s17s18;s15;s8d9;s4s9s12;s8s10s15;s11;s6s18;d10;d11;s7s13;s10s14;s20;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s24;s25;/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;3.1628,-7.5403,0;4.3,-2.6366,0;4.692,-3.5566,0;-.3065,.9519,0;;2.5976,-9.7037,0;1.1864,-9.7972,0;2.504,-8.2926,0;1.8452,-9.0449,0;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.0014,0,0;4.1438,-7.7346,0;1.7517,-7.6338,0;2.2646,1.2597,0;2.8407,-6.5936,0;4.2171,-4.4367,0;.5007,1.5426,0;1.0983,-.891,0;-.891,-1.0983,0;.2073,-1.9892,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;4.323,-2.1372,0;4.7921,-2.5479,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.927,-9.3275,0;2.2682,-10.0799,0;2.9737,-10.0331,0;1.5626,-10.1266,0;.8103,-9.4678,0;.857,-10.1734,0;2.8802,-8.622,0;1.4691,-8.7155,0;4.4732,-7.3585,0;4.3048,-8.208,0;1.2784,-7.7948,0;
Duplicates	CHEMBL5186223_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p0.sdf