CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183712_t0 (98494)

Formula C₁₃H₁₁F₃N₄O₃

MW 328.25

InChIKey OTOVXTRWRNFAGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

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 1.39

logP 3.6765

PSA 87.91

MR 74.9985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.00176

PM7_Total_Energy_ev -4769.06197

PM7_Electronic_Energy_ev -30286.85069

PM7_Dipole_Debye 4.63958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 310.87

PM7_COSMO_Volue_cubic_ang 346.96

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -5.5615

PM7_Electronigativity_ev 5.5615

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 3.7216077788473108

OPENEYE_Name ~{N},~{N}-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine

SMILES c1cc(cc(c1)Oc2c(c(ncn2)N(C)C)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1c(ncnc1N(C)C)Oc1cccc(c1)C(F)(F)F

InChI 1/C13H11F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3

InChI_3D 1S/C13H12F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3,(H,21,22)

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,8,7,9,10,13,21,22,23,14,15,16,17,18,19,20/E:(1,2)(14,15,16)(21,22)/CRV:20.5/rA:34nCCCCCCCCCCCCCNNNN+O-OOFFFHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;;s6;d5s9;s5d10;s9s11s12;s7;s17;d17;s8s10;s13;s13;s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;1.7348,1.0051,0;2.6099,-3.5053,0;;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;-1.732,1.0001,0;-.8704,2.5026,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-1.5143,-.8771,0;-1.513,-1.8771,0;-2.381,-.3783,0;.8674,-1.4976,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;2.1685,1.2538,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;-1.3704,2.5011,0;-.8718,3.0026,0;-.3704,2.504,0;

Duplicates ChEBI183712_t0;ChEBI183712_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.sdf

Formula	C₁₃H₁₁F₃N₄O₃
MW	328.25
InChIKey	OTOVXTRWRNFAGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
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	1.39
logP	3.6765
PSA	87.91
MR	74.9985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.00176
PM7_Total_Energy_ev	-4769.06197
PM7_Electronic_Energy_ev	-30286.85069
PM7_Dipole_Debye	4.63958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	310.87
PM7_COSMO_Volue_cubic_ang	346.96
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-5.5615
PM7_Electronigativity_ev	5.5615
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	3.7216077788473108
OPENEYE_Name	~{N},~{N}-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Oc2c(c(ncn2)N(C)C)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1c(ncnc1N(C)C)Oc1cccc(c1)C(F)(F)F
InChI	1/C13H11F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3
InChI_3D	1S/C13H12F3N4O3/c1-19(2)11-10(20(21)22)12(18-7-17-11)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3,(H,21,22)
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,8,7,9,10,13,21,22,23,14,15,16,17,18,19,20/E:(1,2)(14,15,16)(21,22)/CRV:20.5/rA:34nCCCCCCCCCCCCCNNNN+O-OOFFFHHHHHHHHHHH/rB:d1;s1;;;s2d4;;d3s4;d7;s7;;;s6;d5s9;s5d10;s9s11s12;s7;s17;d17;s8s10;s13;s13;s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:3.4774,-2.0028,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;1.7348,1.0051,0;2.6099,-3.5053,0;;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;-1.732,1.0001,0;-.8704,2.5026,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-1.5143,-.8771,0;-1.513,-1.8771,0;-2.381,-.3783,0;.8674,-1.4976,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;3.9108,-1.7534,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;2.1685,1.2538,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;-1.3704,2.5011,0;-.8718,3.0026,0;-.3704,2.504,0;
Duplicates	ChEBI183712_t0;ChEBI183712_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183712_t0.sdf