CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186223_p7 (2528058)

Formula C₂₀H₂₃F₃N₅O₄

MW 454.43

InChIKey IPOBYMPJYDLLHC-RQHYEDIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.8043

PSA 114.61

MR 112.214

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.93674

PM7_Total_Energy_ev -6270.21319

PM7_Electronic_Energy_ev -50310.36561

PM7_Dipole_Debye 8.4706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 422.53

PM7_COSMO_Volue_cubic_ang 492.43

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -7.8165

PM7_Electronigativity_ev 7.8165

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 8.306957477906186

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-1-ium-9-yl]amino]butanamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(F)(F)F)NC(C(=O)N)C(C)C

Canonical_SMILES CC([C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2[nH]c(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)/p+1/fC20H23F3N5O4/h26H,24H2/q+1

InChI_3D 1S/C20H23F3N5O4/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/h3-4,7-8,10,14,16,25-26H,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:55cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.4606,-1.2299,0;5.4533,-1.3505,0;5.2445,-3.0699,0;1.2782,-1.7604,0;3.8598,-2.0294,0;5.8453,-2.2704,0;4.2518,-2.9494,0;1.5883,-.8097,0;2.8962,-1.7622,0;1.3131,.9519,0;8.2382,-2.1923,0;2.0405,-3.348,0;2.7928,-4.0068,0;-.3065,.9519,0;;7.24,-.1913,0;8.6402,.0074,0;7.4387,-1.5915,0;8.0394,-.7921,0;-1.7124,-.3608,0;2.5883,-.8108,0;2.0865,-2.3491,0;1.0014,0,0;8.1176,-3.185,0;6.838,-2.391,0;2.2646,1.2597,0;9.1581,-1.8003,0;3.7769,-3.8294,0;.5007,1.5426,0;-1.5062,-1.3393,0;-1.9186,.6177,0;-2.6909,-.567,0;4.2646,-.7699,0;5.7537,-.9507,0;5.4405,-3.5299,0;.8025,-1.9144,0;1.5587,-3.2145,0;1.8031,-3.7881,0;2.388,-4.3003,0;2.9888,-4.4668,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;6.9396,-.5911,0;7.5404,.2084,0;6.8403,.109,0;8.2405,.3077,0;9.0399,-.293,0;8.9406,.4071,0;7.039,-1.2912,0;8.4392,-1.0924,0;7.6576,-3.381,0;8.5174,-3.4853,0;7.034,-2.851,0;2.8826,-.4067,0;

Duplicates CHEMBL5186223_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.sdf

Formula	C₂₀H₂₃F₃N₅O₄
MW	454.43
InChIKey	IPOBYMPJYDLLHC-RQHYEDIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.8043
PSA	114.61
MR	112.214
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.93674
PM7_Total_Energy_ev	-6270.21319
PM7_Electronic_Energy_ev	-50310.36561
PM7_Dipole_Debye	8.4706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	422.53
PM7_COSMO_Volue_cubic_ang	492.43
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-7.8165
PM7_Electronigativity_ev	7.8165
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	8.306957477906186
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-1-ium-9-yl]amino]butanamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(F)(F)F)NC(C(=O)N)C(C)C
Canonical_SMILES	CC([C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2[nH]c(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)/p+1/fC20H23F3N5O4/h26H,24H2/q+1
InChI_3D	1S/C20H23F3N5O4/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/h3-4,7-8,10,14,16,25-26H,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:55cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.4606,-1.2299,0;5.4533,-1.3505,0;5.2445,-3.0699,0;1.2782,-1.7604,0;3.8598,-2.0294,0;5.8453,-2.2704,0;4.2518,-2.9494,0;1.5883,-.8097,0;2.8962,-1.7622,0;1.3131,.9519,0;8.2382,-2.1923,0;2.0405,-3.348,0;2.7928,-4.0068,0;-.3065,.9519,0;;7.24,-.1913,0;8.6402,.0074,0;7.4387,-1.5915,0;8.0394,-.7921,0;-1.7124,-.3608,0;2.5883,-.8108,0;2.0865,-2.3491,0;1.0014,0,0;8.1176,-3.185,0;6.838,-2.391,0;2.2646,1.2597,0;9.1581,-1.8003,0;3.7769,-3.8294,0;.5007,1.5426,0;-1.5062,-1.3393,0;-1.9186,.6177,0;-2.6909,-.567,0;4.2646,-.7699,0;5.7537,-.9507,0;5.4405,-3.5299,0;.8025,-1.9144,0;1.5587,-3.2145,0;1.8031,-3.7881,0;2.388,-4.3003,0;2.9888,-4.4668,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;6.9396,-.5911,0;7.5404,.2084,0;6.8403,.109,0;8.2405,.3077,0;9.0399,-.293,0;8.9406,.4071,0;7.039,-1.2912,0;8.4392,-1.0924,0;7.6576,-3.381,0;8.5174,-3.4853,0;7.034,-2.851,0;2.8826,-.4067,0;
Duplicates	CHEMBL5186223_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186223_p7.sdf