CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192600_t0 (106157)

Formula C₁₃H₁₄F₃N₃O₃

MW 317.27

InChIKey MUHADTFHONLQDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.6996

PSA 73.21

MR 79.9525

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.19159

PM7_Total_Energy_ev -4624.65096

PM7_Electronic_Energy_ev -29303.96888

PM7_Dipole_Debye 5.33066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 303.32

PM7_COSMO_Volue_cubic_ang 346.32

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.722301064368981

OPENEYE_Name 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

SMILES c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)C

Canonical_SMILES CC(=O)N1CCN(CC1)c1ccc(cc1[N](=O)O)C(F)(F)F

InChI 1/C13H14F3N3O3/c1-9(20)17-4-6-18(7-5-17)11-3-2-10(13(14,15)16)8-12(11)19(21)22/h2-3,8H,4-7H2,1H3

InChI_3D 1S/C13H15F3N3O3/c1-9(20)17-4-6-18(7-5-17)11-3-2-10(13(14,15)16)8-12(11)19(21)22/h2-3,8H,4-7H2,1H3,(H,21,22)

AuxInfo 1/0/N:12,1,2,10,11,8,9,3,7,4,5,6,13,20,21,22,15,14,16,18,17,19/E:(4,5)(6,7)(14,15,16)(21,22)/CRV:19.5/rA:36nCCCCCCCCCCCCCNNN+O-OOFFFHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s7;s4;s5s8s9;s7s10s11;s6;s16;d7;d16;s13;s13;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.0047,-3.7477,0;-.0046,-2.7476,0;1.7305,-3.7527,0;.8585,-4.2527,0;.8674,-2.2476,0;1.7394,-2.7476,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8541,-5.2527,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,-2.2502,0;2.6098,-1.2502,0;.0014,3.0126,0;3.4714,-2.7527,0;1.854,-5.2571,0;-.1459,-5.2483,0;.8496,-6.2527,0;-.4384,-3.9964,0;-.4372,-2.497,0;2.162,-4.0053,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;

Duplicates ChEBI192600_t0;ChEBI192600_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.sdf

Formula	C₁₃H₁₄F₃N₃O₃
MW	317.27
InChIKey	MUHADTFHONLQDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.6996
PSA	73.21
MR	79.9525
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.19159
PM7_Total_Energy_ev	-4624.65096
PM7_Electronic_Energy_ev	-29303.96888
PM7_Dipole_Debye	5.33066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	303.32
PM7_COSMO_Volue_cubic_ang	346.32
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.722301064368981
OPENEYE_Name	1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILES	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(CC1)c1ccc(cc1[N](=O)O)C(F)(F)F
InChI	1/C13H14F3N3O3/c1-9(20)17-4-6-18(7-5-17)11-3-2-10(13(14,15)16)8-12(11)19(21)22/h2-3,8H,4-7H2,1H3
InChI_3D	1S/C13H15F3N3O3/c1-9(20)17-4-6-18(7-5-17)11-3-2-10(13(14,15)16)8-12(11)19(21)22/h2-3,8H,4-7H2,1H3,(H,21,22)
AuxInfo	1/0/N:12,1,2,10,11,8,9,3,7,4,5,6,13,20,21,22,15,14,16,18,17,19/E:(4,5)(6,7)(14,15,16)(21,22)/CRV:19.5/rA:36nCCCCCCCCCCCCCNNN+O-OOFFFHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s7;s4;s5s8s9;s7s10s11;s6;s16;d7;d16;s13;s13;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.0047,-3.7477,0;-.0046,-2.7476,0;1.7305,-3.7527,0;.8585,-4.2527,0;.8674,-2.2476,0;1.7394,-2.7476,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8541,-5.2527,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,-2.2502,0;2.6098,-1.2502,0;.0014,3.0126,0;3.4714,-2.7527,0;1.854,-5.2571,0;-.1459,-5.2483,0;.8496,-6.2527,0;-.4384,-3.9964,0;-.4372,-2.497,0;2.162,-4.0053,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;
Duplicates	ChEBI192600_t0;ChEBI192600_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192600_t0.sdf