CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17128_s0_p7 (13360)

Formula C₈H₁₁FN₃

MW 168.19

InChIKey HNPHEZIYSZIWHH-APAADPJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 2.2139

PSA 64.07

MR 46.2355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.24094

PM7_Total_Energy_ev -2148.77093

PM7_Electronic_Energy_ev -10797.10727

PM7_Dipole_Debye 12.90595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.028

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 204.24

PM7_COSMO_Volue_cubic_ang 203.76

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 13.028

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -8.6475

PM7_Electronigativity_ev 8.6475

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 8.535470408629152

OPENEYE_Name [amino-[(3-fluorophenyl)methylamino]methylene]ammonium

SMILES c1cc(cc(c1)F)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCc1cccc(c1)F

InChI 1/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1/fC8H11FN3/h12H,10-11H2/q+1

InChI_3D 1S/C8H11FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4,12H,5,10-11H2

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4663,.9937,0;4.3301,-.5075,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0336,1.2444,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;3.8997,1.2431,0;

Duplicates DB17128_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.sdf

Formula	C₈H₁₁FN₃
MW	168.19
InChIKey	HNPHEZIYSZIWHH-APAADPJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	2.2139
PSA	64.07
MR	46.2355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.24094
PM7_Total_Energy_ev	-2148.77093
PM7_Electronic_Energy_ev	-10797.10727
PM7_Dipole_Debye	12.90595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.028
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	204.24
PM7_COSMO_Volue_cubic_ang	203.76
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	13.028
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-8.6475
PM7_Electronigativity_ev	8.6475
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	8.535470408629152
OPENEYE_Name	[amino-[(3-fluorophenyl)methylamino]methylene]ammonium
SMILES	c1cc(cc(c1)F)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCc1cccc(c1)F
InChI	1/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1/fC8H11FN3/h12H,10-11H2/q+1
InChI_3D	1S/C8H11FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4,12H,5,10-11H2
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4663,.9937,0;4.3301,-.5075,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0336,1.2444,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;3.8997,1.2431,0;
Duplicates	DB17128_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p7.sdf