CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189517_p7 (2531606)

Formula C₁₉H₂₁F₃N₅O₄

MW 440.41

InChIKey AFIWRMSGZOGOIP-OMRUTMTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

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 1.82

logP 3.5583

PSA 114.61

MR 107.407

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.84097

PM7_Total_Energy_ev -6120.27254

PM7_Electronic_Energy_ev -47833.92496

PM7_Dipole_Debye 8.43945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.538

PM7_LUMO_Energy_ev -4.167

PM7_COSMO_Area_square_ang 409.42

PM7_COSMO_Volue_cubic_ang 471.85

PM7_Electron_Affinity_ev 4.167

PM7_Ionization_Energy_ev 11.538

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -7.8525

PM7_Electronigativity_ev 7.8525

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 8.365453296703297

OPENEYE_Name (2~{S})-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)CC

Canonical_SMILES CC[C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)OC[C@H]1C(F)(F)F

InChI 1/C19H20F3N5O4/c1-2-12(16(23)28)24-10-3-4-11-13(7-10)30-6-5-26-8-15(25-17(11)26)27-14(19(20,21)22)9-31-18(27)29/h3-4,7-8,12,14,24H,2,5-6,9H2,1H3,(H2,23,28)/p+1/fC19H21F3N5O4/h25H,23H2/q+1

InChI_3D 1S/C19H21F3N5O4/c1-2-12(16(23)28)24-10-3-4-11-13(7-10)30-6-5-26-8-15(25-17(11)26)27-14(19(20,21)22)9-31-18(27)29/h3-4,7-8,12,14,24-25H,2,5-6,9H2,1H3,(H2,23,28)/t12-,14-/m0/s1

AuxInfo 1/1/N:16,17,2,1,12,13,3,4,14,6,5,18,7,15,8,11,9,10,19,29,30,31,23,24,20,21,22,26,25,27,28/E:(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s16;s11s17;s15;s8d9;s4s9s12;s8s10s15;s11;s6s18;d10;d11;s7s13;s10s14;s19;s19;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s23;s23;s24;s20;/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;7.6219,-4.2309,0;2.0405,-3.348,0;2.7928,-4.0068,0;-.3065,.9519,0;;9.0699,-2.527,0;8.1499,-2.919,0;7.2299,-3.3109,0;-1.7124,-.3608,0;2.5883,-.8108,0;2.0865,-2.3491,0;1.0014,0,0;7.0212,-5.0304,0;6.838,-2.391,0;2.2646,1.2597,0;8.6146,-4.3515,0;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;8.8739,-2.067,0;9.2659,-2.987,0;9.5299,-2.331,0;8.3459,-3.379,0;7.9539,-2.459,0;6.77,-3.5069,0;6.5248,-4.9701,0;7.2172,-5.4904,0;7.1383,-1.9912,0;2.8826,-.4067,0;

Duplicates CHEMBL5189517_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.sdf

Formula	C₁₉H₂₁F₃N₅O₄
MW	440.41
InChIKey	AFIWRMSGZOGOIP-OMRUTMTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
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	1.82
logP	3.5583
PSA	114.61
MR	107.407
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.84097
PM7_Total_Energy_ev	-6120.27254
PM7_Electronic_Energy_ev	-47833.92496
PM7_Dipole_Debye	8.43945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.538
PM7_LUMO_Energy_ev	-4.167
PM7_COSMO_Area_square_ang	409.42
PM7_COSMO_Volue_cubic_ang	471.85
PM7_Electron_Affinity_ev	4.167
PM7_Ionization_Energy_ev	11.538
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-7.8525
PM7_Electronigativity_ev	7.8525
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	8.365453296703297
OPENEYE_Name	(2~{S})-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)CC
Canonical_SMILES	CC[C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)OC[C@H]1C(F)(F)F
InChI	1/C19H20F3N5O4/c1-2-12(16(23)28)24-10-3-4-11-13(7-10)30-6-5-26-8-15(25-17(11)26)27-14(19(20,21)22)9-31-18(27)29/h3-4,7-8,12,14,24H,2,5-6,9H2,1H3,(H2,23,28)/p+1/fC19H21F3N5O4/h25H,23H2/q+1
InChI_3D	1S/C19H21F3N5O4/c1-2-12(16(23)28)24-10-3-4-11-13(7-10)30-6-5-26-8-15(25-17(11)26)27-14(19(20,21)22)9-31-18(27)29/h3-4,7-8,12,14,24-25H,2,5-6,9H2,1H3,(H2,23,28)/t12-,14-/m0/s1
AuxInfo	1/1/N:16,17,2,1,12,13,3,4,14,6,5,18,7,15,8,11,9,10,19,29,30,31,23,24,20,21,22,26,25,27,28/E:(20,21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s16;s11s17;s15;s8d9;s4s9s12;s8s10s15;s11;s6s18;d10;d11;s7s13;s10s14;s19;s19;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s23;s23;s24;s20;/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;7.6219,-4.2309,0;2.0405,-3.348,0;2.7928,-4.0068,0;-.3065,.9519,0;;9.0699,-2.527,0;8.1499,-2.919,0;7.2299,-3.3109,0;-1.7124,-.3608,0;2.5883,-.8108,0;2.0865,-2.3491,0;1.0014,0,0;7.0212,-5.0304,0;6.838,-2.391,0;2.2646,1.2597,0;8.6146,-4.3515,0;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;8.8739,-2.067,0;9.2659,-2.987,0;9.5299,-2.331,0;8.3459,-3.379,0;7.9539,-2.459,0;6.77,-3.5069,0;6.5248,-4.9701,0;7.2172,-5.4904,0;7.1383,-1.9912,0;2.8826,-.4067,0;
Duplicates	CHEMBL5189517_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p7.sdf