CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03794_p7 (4083)

Formula C₃H₄F₃NO₂

MW 143.07

InChIKey HMJQKIDUCWWIBW-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -0.7562

PSA 64.94

MR 22.4629

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.15488

PM7_Total_Energy_ev -2595.7986

PM7_Electronic_Energy_ev -9653.80478

PM7_Dipole_Debye 10.39962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 138.11

PM7_COSMO_Volue_cubic_ang 133.39

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 3.017032281964437

OPENEYE_Name (2~{S})-2-azaniumyl-3,3,3-trifluoro-propanoate

SMILES C(=O)(C(C(F)(F)F)[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(F)(F)F)C(=O)O

InChI 1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p+1/t1-/m0/s1

AuxInfo 1/1/N:2,1,3,7,8,9,4,5,6/E:(4,5,6)(8,9)/F:m/E:m/rA:13cCCCN+OO-FFFHHHH/rB:s1;s2;s2;d1;s1;s3;s3;s3;s2;s4;s4;s4;/rC:;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.866,-.5,0;-.134,-2.2321,0;1.2321,-1.866,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03794_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.sdf

Formula	C₃H₄F₃NO₂
MW	143.07
InChIKey	HMJQKIDUCWWIBW-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-0.7562
PSA	64.94
MR	22.4629
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.15488
PM7_Total_Energy_ev	-2595.7986
PM7_Electronic_Energy_ev	-9653.80478
PM7_Dipole_Debye	10.39962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	138.11
PM7_COSMO_Volue_cubic_ang	133.39
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	3.017032281964437
OPENEYE_Name	(2~{S})-2-azaniumyl-3,3,3-trifluoro-propanoate
SMILES	C(=O)(C(C(F)(F)F)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(F)(F)F)C(=O)O
InChI	1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p+1/t1-/m0/s1
AuxInfo	1/1/N:2,1,3,7,8,9,4,5,6/E:(4,5,6)(8,9)/F:m/E:m/rA:13cCCCN+OO-FFFHHHH/rB:s1;s2;s2;d1;s1;s3;s3;s3;s2;s4;s4;s4;/rC:;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.866,-.5,0;-.134,-2.2321,0;1.2321,-1.866,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03794_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03794_p7.sdf