CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196718_p0 (2539534)

Formula C₂₀H₂₁F₂N₅O₄

MW 433.42

InChIKey YUSWHXYYRGYCHG-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

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 0.76

logP 3.0469

PSA 111.71

MR 109.048

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.66595

PM7_Total_Energy_ev -5781.74242

PM7_Electronic_Energy_ev -45895.27251

PM7_Dipole_Debye 10.69419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 410.39

PM7_COSMO_Volue_cubic_ang 474.12

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.2111249068785694

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

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C5CC5

Canonical_SMILES NC(=O)[C@H](C1CC1)Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)F

InChI 1/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/f/h23H2

InChI_3D 1S/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/t13-,16-/m0/s1

AuxInfo 1/1/N:12,13,2,1,14,15,3,4,16,17,6,5,18,7,8,19,20,11,9,10,30,31,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s11s17;s18;s8d9;s4s9s14;s8s10s18;s11;s6s19;d10;d11;s7s15;s10s16;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s25;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;1.5509,-7.7019,0;4.3076,-7.4754,0;4.4608,-8.4636,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;3.5262,-8.1025,0;;2.2097,-6.9496,0;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;.57,-7.5076,0;1.4574,-6.2908,0;2.2646,1.2597,0;1.873,-8.6486,0;3.7769,-3.8294,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;4.7809,-7.3144,0;4.0669,-7.0371,0;4.3641,-8.9542,0;4.9607,-8.4738,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;3.2675,-8.5304,0;-.4893,-.1031,0;2.5391,-6.5735,0;.601,-.9428,0;.4089,-7.0342,0;.2406,-7.8837,0;.984,-6.4519,0;

Duplicates CHEMBL5196718_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.sdf

Formula	C₂₀H₂₁F₂N₅O₄
MW	433.42
InChIKey	YUSWHXYYRGYCHG-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
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	0.76
logP	3.0469
PSA	111.71
MR	109.048
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.66595
PM7_Total_Energy_ev	-5781.74242
PM7_Electronic_Energy_ev	-45895.27251
PM7_Dipole_Debye	10.69419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	410.39
PM7_COSMO_Volue_cubic_ang	474.12
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.2111249068785694
OPENEYE_Name	(2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C5CC5
Canonical_SMILES	NC(=O)[C@H](C1CC1)Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)F
InChI	1/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/f/h23H2
InChI_3D	1S/C20H21F2N5O4/c21-17(22)13-9-31-20(29)27(13)15-8-26-5-6-30-14-7-11(3-4-12(14)19(26)25-15)24-16(18(23)28)10-1-2-10/h3-4,7-8,10,13,16-17,24H,1-2,5-6,9H2,(H2,23,28)/t13-,16-/m0/s1
AuxInfo	1/1/N:12,13,2,1,14,15,3,4,16,17,6,5,18,7,8,19,20,11,9,10,30,31,24,25,21,22,23,27,26,28,29/E:(1,2)(21,22)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s11s17;s18;s8d9;s4s9s14;s8s10s18;s11;s6s19;d10;d11;s7s15;s10s16;s20;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s25;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;1.5509,-7.7019,0;4.3076,-7.4754,0;4.4608,-8.4636,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;3.5262,-8.1025,0;;2.2097,-6.9496,0;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;.57,-7.5076,0;1.4574,-6.2908,0;2.2646,1.2597,0;1.873,-8.6486,0;3.7769,-3.8294,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;4.7809,-7.3144,0;4.0669,-7.0371,0;4.3641,-8.9542,0;4.9607,-8.4738,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;3.2675,-8.5304,0;-.4893,-.1031,0;2.5391,-6.5735,0;.601,-.9428,0;.4089,-7.0342,0;.2406,-7.8837,0;.984,-6.4519,0;
Duplicates	CHEMBL5196718_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196718_p0.sdf