CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189517_p0 (2531605)

Formula C₁₉H₂₀F₃N₅O₄

MW 439.4

InChIKey AFIWRMSGZOGOIP-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

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 1.15

logP 3.3441

PSA 111.71

MR 106.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.81452

PM7_Total_Energy_ev -6112.70507

PM7_Electronic_Energy_ev -47229.67946

PM7_Dipole_Debye 8.38292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 404.71

PM7_COSMO_Volue_cubic_ang 468.84

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.3144302074330163

OPENEYE_Name (2~{S})-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)CC

Canonical_SMILES CC[C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2nc(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)/f/h23H2

InChI_3D 1S/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)/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:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/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;/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;1.991,-8.3092,0;4.3,-2.6366,0;4.692,-3.5566,0;-.3065,.9519,0;;4.1545,-8.8745,0;3.4021,-8.2157,0;2.6498,-7.5569,0;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.0014,0,0;1.0101,-8.1148,0;1.8975,-6.8981,0;2.2646,1.2597,0;2.3132,-9.2559,0;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;4.4839,-8.4983,0;3.8251,-9.2506,0;4.5306,-9.2039,0;3.7315,-7.8395,0;3.0727,-8.5918,0;2.9792,-7.1807,0;.849,-7.6415,0;.6807,-8.491,0;1.4242,-7.0592,0;

Duplicates CHEMBL5189517_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.sdf

Formula	C₁₉H₂₀F₃N₅O₄
MW	439.4
InChIKey	AFIWRMSGZOGOIP-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
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	1.15
logP	3.3441
PSA	111.71
MR	106.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.81452
PM7_Total_Energy_ev	-6112.70507
PM7_Electronic_Energy_ev	-47229.67946
PM7_Dipole_Debye	8.38292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	404.71
PM7_COSMO_Volue_cubic_ang	468.84
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.3144302074330163
OPENEYE_Name	(2~{S})-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)CC
Canonical_SMILES	CC[C@@H](C(=O)N)Nc1ccc2c(c1)OCCn1c2nc(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)/f/h23H2
InChI_3D	1S/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)/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:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/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;/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;1.991,-8.3092,0;4.3,-2.6366,0;4.692,-3.5566,0;-.3065,.9519,0;;4.1545,-8.8745,0;3.4021,-8.2157,0;2.6498,-7.5569,0;.1036,-.9946,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.0014,0,0;1.0101,-8.1148,0;1.8975,-6.8981,0;2.2646,1.2597,0;2.3132,-9.2559,0;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;4.4839,-8.4983,0;3.8251,-9.2506,0;4.5306,-9.2039,0;3.7315,-7.8395,0;3.0727,-8.5918,0;2.9792,-7.1807,0;.849,-7.6415,0;.6807,-8.491,0;1.4242,-7.0592,0;
Duplicates	CHEMBL5189517_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189517_p0.sdf