CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35027_t0 (11432)

Formula C₁₃H₁₆F₃N₃O₄

MW 335.29

InChIKey ZSDSQXJSNMTJDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 4.9774

PSA 102.56

MR 79.362

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.91573

PM7_Total_Energy_ev -4943.82283

PM7_Electronic_Energy_ev -33414.9369

PM7_Dipole_Debye 1.56974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -1.893

PM7_COSMO_Area_square_ang 322.36

PM7_COSMO_Volue_cubic_ang 374.19

PM7_Electron_Affinity_ev 1.893

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.6485

PM7_Electronigativity_ev 5.6485

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 4.2478434629210495

OPENEYE_Name 2,6-dinitro-~{N},~{N}-dipropyl-4-(trifluoromethyl)aniline

SMILES c1c(cc(c(c1[N+](=O)[O-])N(CCC)CCC)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES CCCN(c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O)CCC

InChI 1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C13H18F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3,(H,20,21)(H,22,23)

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,5,6,4,13,21,22,23,14,15,16,17,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15,16)(18,19)(20,21,22,23)/CRV:18.5,19.5/rA:39nCCCCCCCCCCCCCNN+N+O-O-OOFFFHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s9;s10;s3;s4s11s12;s5;s6;s15;s16;d15;d16;s13;s13;s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3945,5.3732,0;4.9793,.8656,0;2.3915,4.3732,0;4.1147,1.3681,0;2.3886,3.3732,0;3.2502,1.8707,0;-1.7328,-.0038,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;2.8945,5.3717,0;2.3959,5.8732,0;1.8945,5.3747,0;5.2305,1.2978,0;4.728,.4333,0;5.4115,.6143,0;2.8915,4.3717,0;1.8915,4.3747,0;3.8634,.9358,0;4.366,1.8004,0;2.8886,3.3717,0;1.8886,3.3747,0;2.9989,1.4384,0;3.5014,2.3029,0;

Duplicates ChEBI35027_t0;ChEBI35027_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.sdf

Formula	C₁₃H₁₆F₃N₃O₄
MW	335.29
InChIKey	ZSDSQXJSNMTJDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	4.9774
PSA	102.56
MR	79.362
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.91573
PM7_Total_Energy_ev	-4943.82283
PM7_Electronic_Energy_ev	-33414.9369
PM7_Dipole_Debye	1.56974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-1.893
PM7_COSMO_Area_square_ang	322.36
PM7_COSMO_Volue_cubic_ang	374.19
PM7_Electron_Affinity_ev	1.893
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.6485
PM7_Electronigativity_ev	5.6485
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	4.2478434629210495
OPENEYE_Name	2,6-dinitro-~{N},~{N}-dipropyl-4-(trifluoromethyl)aniline
SMILES	c1c(cc(c(c1[N+](=O)[O-])N(CCC)CCC)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CCCN(c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O)CCC
InChI	1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C13H18F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3,(H,20,21)(H,22,23)
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,5,6,4,13,21,22,23,14,15,16,17,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15,16)(18,19)(20,21,22,23)/CRV:18.5,19.5/rA:39nCCCCCCCCCCCCCNN+N+O-O-OOFFFHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s9;s10;s3;s4s11s12;s5;s6;s15;s16;d15;d16;s13;s13;s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3945,5.3732,0;4.9793,.8656,0;2.3915,4.3732,0;4.1147,1.3681,0;2.3886,3.3732,0;3.2502,1.8707,0;-1.7328,-.0038,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;2.8945,5.3717,0;2.3959,5.8732,0;1.8945,5.3747,0;5.2305,1.2978,0;4.728,.4333,0;5.4115,.6143,0;2.8915,4.3717,0;1.8915,4.3747,0;3.8634,.9358,0;4.366,1.8004,0;2.8886,3.3717,0;1.8886,3.3747,0;2.9989,1.4384,0;3.5014,2.3029,0;
Duplicates	ChEBI35027_t0;ChEBI35027_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35027_t0.sdf