CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15275_p7 (12356)

Formula C₁₈H₂₀F₂N₅O₄

MW 408.39

InChIKey SGEUNORSOZVTOL-PQSZEICFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

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 1.06

logP 2.871

PSA 114.61

MR 102.511

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.60155

PM7_Total_Energy_ev -5517.75987

PM7_Electronic_Energy_ev -42648.59237

PM7_Dipole_Debye 8.66755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 384.41

PM7_COSMO_Volue_cubic_ang 438.5

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -7.7735

PM7_Electronigativity_ev 7.7735

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 8.140549946113431

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

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

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

InChI 1/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/p+1/fC18H20F2N5O4/h23H,21H2/q+1

InChI_3D 1S/C18H20F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22-23H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

AuxInfo 1/1/N:16,2,1,12,13,3,4,14,17,6,5,15,7,8,18,11,9,10,28,29,22,23,19,20,21,25,24,26,27/E:(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s11s16;s15;s8d9;s4s9s12;s8s10s15;s11;s6s17;d10;d11;s7s13;s10s14;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;s22;s22;s23;s19;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.4796,-1.3993,0;2.4806,-3.9553,0;3.233,-4.6141,0;-.3065,.9519,0;;8.6783,-2.7995,0;7.8789,-2.1988,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;1.0014,0,0;8.0876,-.4794,0;7.2781,-2.9982,0;2.2646,1.2597,0;9.4723,-1.5199,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;1.9988,-3.8217,0;2.2432,-4.3953,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;8.9787,-2.3998,0;8.3779,-3.1992,0;9.078,-3.0999,0;7.4791,-1.8984,0;.601,-.9428,0;7.5913,-.4191,0;8.388,-.0796,0;7.4741,-3.4582,0;3.3228,-1.0139,0;

Duplicates DB15275_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.sdf

Formula	C₁₈H₂₀F₂N₅O₄
MW	408.39
InChIKey	SGEUNORSOZVTOL-PQSZEICFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
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	1.06
logP	2.871
PSA	114.61
MR	102.511
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.60155
PM7_Total_Energy_ev	-5517.75987
PM7_Electronic_Energy_ev	-42648.59237
PM7_Dipole_Debye	8.66755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	384.41
PM7_COSMO_Volue_cubic_ang	438.5
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-7.7735
PM7_Electronigativity_ev	7.7735
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	8.140549946113431
OPENEYE_Name	(2~{S})-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]amino]propanamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)OC[C@H]1C(F)F)C
InChI	1/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/p+1/fC18H20F2N5O4/h23H,21H2/q+1
InChI_3D	1S/C18H20F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22-23H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
AuxInfo	1/1/N:16,2,1,12,13,3,4,14,17,6,5,15,7,8,18,11,9,10,28,29,22,23,19,20,21,25,24,26,27/E:(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+NNNNOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s11s16;s15;s8d9;s4s9s12;s8s10s15;s11;s6s17;d10;d11;s7s13;s10s14;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;s22;s22;s23;s19;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.4796,-1.3993,0;2.4806,-3.9553,0;3.233,-4.6141,0;-.3065,.9519,0;;8.6783,-2.7995,0;7.8789,-2.1988,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;1.0014,0,0;8.0876,-.4794,0;7.2781,-2.9982,0;2.2646,1.2597,0;9.4723,-1.5199,0;4.2171,-4.4367,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;1.9988,-3.8217,0;2.2432,-4.3953,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;8.9787,-2.3998,0;8.3779,-3.1992,0;9.078,-3.0999,0;7.4791,-1.8984,0;.601,-.9428,0;7.5913,-.4191,0;8.388,-.0796,0;7.4741,-3.4582,0;3.3228,-1.0139,0;
Duplicates	DB15275_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p7.sdf