CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01835_p0 (2071)

Formula C₈H₁₆FN₃O₂

MW 205.23

InChIKey LTCJJIZTKXNFGK-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.82

logP 1.2943

PSA 101.7

MR 51.4926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.97516

PM7_Total_Energy_ev -2814.07675

PM7_Electronic_Energy_ev -15700.09933

PM7_Dipole_Debye 5.17646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 0.727

PM7_COSMO_Area_square_ang 244.47

PM7_COSMO_Volue_cubic_ang 252.51

PM7_Electron_Affinity_ev -0.727

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 1.7659303177857508

OPENEYE_Name (2~{S},4~{S})-2-amino-6-[(~{E})-1-aminoethylideneamino]-4-fluoro-hexanoic acid

SMILES C(=NCCC(CC(C(=O)O)N)F)(C)N

Canonical_SMILES F[C@H](C[C@@H](C(=O)O)N)CC/N=C(/N)C

InChI 1/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/f/h13H,10H2

InChI_3D 1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7-/m0/s1

AuxInfo 1/1/N:3,4,6,5,1,8,7,2,14,10,11,9,12,13/E:(13,14)/F:3,4,6,5,1,8,7,2,14,10,11,9,13,12/rA:30cCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s2s5;s4s5;w1s6;s1;s7;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s13;/rC:;4,5.1962,0;-.5,-.866,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;2.5,2.5981,0;1,0,0;-.5,.866,0;2.634,4.8301,0;3.5,6.0622,0;5,5.1962,0;3.366,2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.933,.616,0;1.067,1.116,0;3.933,4.0801,0;2.067,2.8481,0;-.25,1.299,0;-1,.866,0;2.634,5.3301,0;2.201,4.5801,0;5.25,5.6292,0;

Duplicates DB01835_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.sdf

Formula	C₈H₁₆FN₃O₂
MW	205.23
InChIKey	LTCJJIZTKXNFGK-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.82
logP	1.2943
PSA	101.7
MR	51.4926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.97516
PM7_Total_Energy_ev	-2814.07675
PM7_Electronic_Energy_ev	-15700.09933
PM7_Dipole_Debye	5.17646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	0.727
PM7_COSMO_Area_square_ang	244.47
PM7_COSMO_Volue_cubic_ang	252.51
PM7_Electron_Affinity_ev	-0.727
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	1.7659303177857508
OPENEYE_Name	(2~{S},4~{S})-2-amino-6-[(~{E})-1-aminoethylideneamino]-4-fluoro-hexanoic acid
SMILES	C(=NCCC(CC(C(=O)O)N)F)(C)N
Canonical_SMILES	F[C@H](C[C@@H](C(=O)O)N)CC/N=C(/N)C
InChI	1/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/f/h13H,10H2
InChI_3D	1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7-/m0/s1
AuxInfo	1/1/N:3,4,6,5,1,8,7,2,14,10,11,9,12,13/E:(13,14)/F:3,4,6,5,1,8,7,2,14,10,11,9,13,12/rA:30cCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s2s5;s4s5;w1s6;s1;s7;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s13;/rC:;4,5.1962,0;-.5,-.866,0;2,1.7321,0;3,3.4641,0;1.5,.866,0;3.5,4.3301,0;2.5,2.5981,0;1,0,0;-.5,.866,0;2.634,4.8301,0;3.5,6.0622,0;5,5.1962,0;3.366,2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;1.933,.616,0;1.067,1.116,0;3.933,4.0801,0;2.067,2.8481,0;-.25,1.299,0;-1,.866,0;2.634,5.3301,0;2.201,4.5801,0;5.25,5.6292,0;
Duplicates	DB01835_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p0.sdf