CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180606_t0 (96406)

Formula C₁₁H₁₂F₃N₃O₄

MW 307.23

InChIKey NLLHXVBITYTYHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

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 0.37

logP 4.1972

PSA 102.56

MR 69.748

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.32746

PM7_Total_Energy_ev -4643.90864

PM7_Electronic_Energy_ev -29136.14952

PM7_Dipole_Debye 1.48523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -1.911

PM7_COSMO_Area_square_ang 282.34

PM7_COSMO_Volue_cubic_ang 328.04

PM7_Electron_Affinity_ev 1.911

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 4.280339655172414

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

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

Canonical_SMILES CCN(c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O)CC

InChI 1/C11H12F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C11H14F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3,(H,18,19)(H,20,21)

AuxInfo 1/0/N:7,8,9,10,1,2,3,5,6,4,11,19,20,21,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(8,9)(12,13,14)(16,17)(18,19,20,21)/CRV:16.5,17.5/rA:33nCCCCCCCCCCCNN+N+O-O-OOFFFHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s3;s4s9s10;s5;s6;s13;s14;d13;d14;s11;s11;s11;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.3886,3.3703,0;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;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;2.39,3.8732,0;1.8886,3.3747,0;3.5014,2.3029,0;2.9989,1.4384,0;

Duplicates ChEBI180606_t0;ChEBI180606_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.sdf

Formula	C₁₁H₁₂F₃N₃O₄
MW	307.23
InChIKey	NLLHXVBITYTYHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
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	0.37
logP	4.1972
PSA	102.56
MR	69.748
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.32746
PM7_Total_Energy_ev	-4643.90864
PM7_Electronic_Energy_ev	-29136.14952
PM7_Dipole_Debye	1.48523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-1.911
PM7_COSMO_Area_square_ang	282.34
PM7_COSMO_Volue_cubic_ang	328.04
PM7_Electron_Affinity_ev	1.911
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	4.280339655172414
OPENEYE_Name	~{N},~{N}-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILES	c1c(cc(c(c1[N+](=O)[O-])N(CC)CC)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CCN(c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O)CC
InChI	1/C11H12F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C11H14F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3,(H,18,19)(H,20,21)
AuxInfo	1/0/N:7,8,9,10,1,2,3,5,6,4,11,19,20,21,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(8,9)(12,13,14)(16,17)(18,19,20,21)/CRV:16.5,17.5/rA:33nCCCCCCCCCCCNN+N+O-O-OOFFFHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s3;s4s9s10;s5;s6;s13;s14;d13;d14;s11;s11;s11;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.3886,3.3703,0;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;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;2.39,3.8732,0;1.8886,3.3747,0;3.5014,2.3029,0;2.9989,1.4384,0;
Duplicates	ChEBI180606_t0;ChEBI180606_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180606_t0.sdf