CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17128_s0_p0 (13359)

Formula C₈H₁₀FN₃

MW 167.19

InChIKey HNPHEZIYSZIWHH-DNLIQDCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.9997

PSA 61.9

MR 45.2728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.95676

PM7_Total_Energy_ev -2140.92541

PM7_Electronic_Energy_ev -10541.16791

PM7_Dipole_Debye 4.1381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 202.42

PM7_COSMO_Volue_cubic_ang 201.29

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.6747044491525425

OPENEYE_Name 1-[(3-fluorophenyl)methyl]guanidine

SMILES c1cc(cc(c1)F)CNC(=N)N

Canonical_SMILES NC(=N)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)/f/h10,12H,11H2

InChI_3D 1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/rA:22nCCCCCCCCNNNFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/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;

Duplicates DB17128_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.sdf

Formula	C₈H₁₀FN₃
MW	167.19
InChIKey	HNPHEZIYSZIWHH-DNLIQDCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.9997
PSA	61.9
MR	45.2728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.95676
PM7_Total_Energy_ev	-2140.92541
PM7_Electronic_Energy_ev	-10541.16791
PM7_Dipole_Debye	4.1381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	202.42
PM7_COSMO_Volue_cubic_ang	201.29
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.6747044491525425
OPENEYE_Name	1-[(3-fluorophenyl)methyl]guanidine
SMILES	c1cc(cc(c1)F)CNC(=N)N
Canonical_SMILES	NC(=N)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)/f/h10,12H,11H2
InChI_3D	1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/rA:22nCCCCCCCCNNNFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/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;
Duplicates	DB17128_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17128_s0_p0.sdf