CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05154_t0 (5355)

Formula C₁₄H₁₂F₃N₃O₅

MW 359.27

InChIKey ZLHZLMOSPGACSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.0823

PSA 95.17

MR 76.9775

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.79141

PM7_Total_Energy_ev -5309.11976

PM7_Electronic_Energy_ev -33860.25846

PM7_Dipole_Debye 12.12435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 334.93

PM7_COSMO_Volue_cubic_ang 364.48

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 3.046496878108078

OPENEYE_Name (6~{S})-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5~{H}-imidazo[2,1-b][1,3]oxazine

SMILES c1cc(ccc1COC2Cn3cc(nc3OC2)[N+](=O)[O-])OC(F)(F)F

Canonical_SMILES O[N](=O)c1cn2c(n1)OC[C@H](C2)OCc1ccc(cc1)OC(F)(F)F

InChI 1/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2

InChI_3D 1S/C14H13F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2,(H,21,22)/t11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,10,5,13,11,6,7,12,8,9,14,23,24,25,15,16,17,18,19,22,20,21/E:(1,2)(3,4)(15,16,17)(21,22)/CRV:20.5/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s10s11;s6;;s8d9;s5s9s10;s8;s17;d17;s9s11;s7s14;s12s13;s14;s14;s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;/rC:-4.0292,-.5939,0;-4.3338,1.1141,0;-5.0188,-.7704,0;-5.3234,.9377,0;2.6938,1.3168,0;-3.6918,.3475,0;-5.6709,-.0055,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-2.7073,.523,0;-7.734,-1.2531,0;2.6938,-.3126,0;1.736,1.0058,0;4.2858,.5023,0;4.7857,1.3683,0;4.7859,-.3637,0;.868,-.4979,0;-7.3938,-.3127,0;-1.7228,.6986,0;-6.7936,-1.5933,0;-8.6743,-.9129,0;-8.0741,-2.1934,0;-3.7065,-.9758,0;-4.163,1.5841,0;-5.1875,-1.2411,0;-5.6444,1.321,0;2.8483,1.7923,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.1728,1.475,0;-2.7951,1.0152,0;-2.6195,.0308,0;

Duplicates DB05154_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.sdf

Formula	C₁₄H₁₂F₃N₃O₅
MW	359.27
InChIKey	ZLHZLMOSPGACSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.0823
PSA	95.17
MR	76.9775
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.79141
PM7_Total_Energy_ev	-5309.11976
PM7_Electronic_Energy_ev	-33860.25846
PM7_Dipole_Debye	12.12435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	334.93
PM7_COSMO_Volue_cubic_ang	364.48
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	3.046496878108078
OPENEYE_Name	(6~{S})-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5~{H}-imidazo[2,1-b][1,3]oxazine
SMILES	c1cc(ccc1COC2Cn3cc(nc3OC2)[N+](=O)[O-])OC(F)(F)F
Canonical_SMILES	O[N](=O)c1cn2c(n1)OC[C@H](C2)OCc1ccc(cc1)OC(F)(F)F
InChI	1/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2
InChI_3D	1S/C14H13F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2,(H,21,22)/t11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,10,5,13,11,6,7,12,8,9,14,23,24,25,15,16,17,18,19,22,20,21/E:(1,2)(3,4)(15,16,17)(21,22)/CRV:20.5/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s10s11;s6;;s8d9;s5s9s10;s8;s17;d17;s9s11;s7s14;s12s13;s14;s14;s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;/rC:-4.0292,-.5939,0;-4.3338,1.1141,0;-5.0188,-.7704,0;-5.3234,.9377,0;2.6938,1.3168,0;-3.6918,.3475,0;-5.6709,-.0055,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-2.7073,.523,0;-7.734,-1.2531,0;2.6938,-.3126,0;1.736,1.0058,0;4.2858,.5023,0;4.7857,1.3683,0;4.7859,-.3637,0;.868,-.4979,0;-7.3938,-.3127,0;-1.7228,.6986,0;-6.7936,-1.5933,0;-8.6743,-.9129,0;-8.0741,-2.1934,0;-3.7065,-.9758,0;-4.163,1.5841,0;-5.1875,-1.2411,0;-5.6444,1.321,0;2.8483,1.7923,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.1728,1.475,0;-2.7951,1.0152,0;-2.6195,.0308,0;
Duplicates	DB05154_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05154_t0.sdf