CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01835_p7 (2072)

Formula C₈H₁₇FN₃O₂

MW 206.24

InChIKey LTCJJIZTKXNFGK-WKSYQGTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.11

logP 0.0914

PSA 114.81

MR 53.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.81866

PM7_Total_Energy_ev -2821.0651

PM7_Electronic_Energy_ev -16593.57563

PM7_Dipole_Debye 1.23033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.403

PM7_LUMO_Energy_ev -3.292

PM7_COSMO_Area_square_ang 231.81

PM7_COSMO_Volue_cubic_ang 245.74

PM7_Electron_Affinity_ev 3.292

PM7_Ionization_Energy_ev 13.403

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -8.3475

PM7_Electronigativity_ev 8.3475

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 6.891579097023044

OPENEYE_Name (2~{S},4~{S})-6-(1-aminoethylideneammonio)-2-azaniumyl-4-fluoro-hexanoate

SMILES C(=[NH+]CCC(CC(C(=O)[O-])[NH3+])F)(C)N

Canonical_SMILES F[C@H](C[C@@H](C(=O)O)[NH3+])CC/[NH]=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)/p+1/fC8H17FN3O2/h11-12H,10H2/q+1

InChI_3D 1S/C8H17FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7,12H,2-4,10-11H2,1H3,(H,13,14)/p+1/b12-5+/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:m/E:m/rA:31cCCCCCCCCN+NN+OO-FHHHHHHHHHHHHHHHHH/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;s9;s11;/rC:;2.634,4.8301,0;-.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;4,5.1962,0;1.7679,4.3301,0;2.634,5.8301,0;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;4.433,4.9462,0;3.567,5.4462,0;1.25,-.433,0;4.25,5.6292,0;

Duplicates DB01835_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.sdf

Formula	C₈H₁₇FN₃O₂
MW	206.24
InChIKey	LTCJJIZTKXNFGK-WKSYQGTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.11
logP	0.0914
PSA	114.81
MR	53.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.81866
PM7_Total_Energy_ev	-2821.0651
PM7_Electronic_Energy_ev	-16593.57563
PM7_Dipole_Debye	1.23033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.403
PM7_LUMO_Energy_ev	-3.292
PM7_COSMO_Area_square_ang	231.81
PM7_COSMO_Volue_cubic_ang	245.74
PM7_Electron_Affinity_ev	3.292
PM7_Ionization_Energy_ev	13.403
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-8.3475
PM7_Electronigativity_ev	8.3475
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	6.891579097023044
OPENEYE_Name	(2~{S},4~{S})-6-(1-aminoethylideneammonio)-2-azaniumyl-4-fluoro-hexanoate
SMILES	C(=[NH+]CCC(CC(C(=O)[O-])[NH3+])F)(C)N
Canonical_SMILES	F[C@H](C[C@@H](C(=O)O)[NH3+])CC/[NH]=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)/p+1/fC8H17FN3O2/h11-12H,10H2/q+1
InChI_3D	1S/C8H17FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7,12H,2-4,10-11H2,1H3,(H,13,14)/p+1/b12-5+/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:m/E:m/rA:31cCCCCCCCCN+NN+OO-FHHHHHHHHHHHHHHHHH/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;s9;s11;/rC:;2.634,4.8301,0;-.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;4,5.1962,0;1.7679,4.3301,0;2.634,5.8301,0;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;4.433,4.9462,0;3.567,5.4462,0;1.25,-.433,0;4.25,5.6292,0;
Duplicates	DB01835_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01835_p7.sdf