CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17261_s0_p0 (13413)

Formula C₁₁H₁₅BrFN₃O

MW 304.16

InChIKey ZYULQCDNUYJBRI-KBOVWGDPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 3.3615

PSA 71.13

MR 69.1718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.94888

PM7_Total_Energy_ev -3094.41715

PM7_Electronic_Energy_ev -18173.98905

PM7_Dipole_Debye 5.82422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 293.13

PM7_COSMO_Volue_cubic_ang 305.68

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.5883680351042524

OPENEYE_Name 1-[[3-bromo-4-(3-fluoropropoxy)phenyl]methyl]guanidine

SMILES c1cc(c(cc1CNC(=N)N)Br)OCCCF

Canonical_SMILES FCCCOc1ccc(cc1Br)CNC(=N)N

InChI 1/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/f/h14,16H,15H2

InChI_3D 1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)

AuxInfo 1/1/N:9,1,2,11,10,3,8,4,6,5,7,17,16,12,13,14,15/E:(14,15)/F:m/rA:32nCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;s9;s9;w7;s7;s7s8;s5s10;s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;1.7299,-2.0038,0;3.4619,-2.0063,0;2.5981,-.505,0;-1.735,2.0001,0;-5.1932,-.0101,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0774,.0602,0;-4.5799,.9248,0;1.2972,-1.7531,0;3.4612,-2.5063,0;3.8953,-1.7569,0;3.0315,-.2556,0;

Duplicates DB17261_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.sdf

Formula	C₁₁H₁₅BrFN₃O
MW	304.16
InChIKey	ZYULQCDNUYJBRI-KBOVWGDPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	3.3615
PSA	71.13
MR	69.1718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.94888
PM7_Total_Energy_ev	-3094.41715
PM7_Electronic_Energy_ev	-18173.98905
PM7_Dipole_Debye	5.82422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	293.13
PM7_COSMO_Volue_cubic_ang	305.68
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.5883680351042524
OPENEYE_Name	1-[[3-bromo-4-(3-fluoropropoxy)phenyl]methyl]guanidine
SMILES	c1cc(c(cc1CNC(=N)N)Br)OCCCF
Canonical_SMILES	FCCCOc1ccc(cc1Br)CNC(=N)N
InChI	1/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)/f/h14,16H,15H2
InChI_3D	1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)
AuxInfo	1/1/N:9,1,2,11,10,3,8,4,6,5,7,17,16,12,13,14,15/E:(14,15)/F:m/rA:32nCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;s9;s9;w7;s7;s7s8;s5s10;s11;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;1.7328,-.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;1.7299,-2.0038,0;3.4619,-2.0063,0;2.5981,-.505,0;-1.735,2.0001,0;-5.1932,-.0101,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0774,.0602,0;-4.5799,.9248,0;1.2972,-1.7531,0;3.4612,-2.5063,0;3.8953,-1.7569,0;3.0315,-.2556,0;
Duplicates	DB17261_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17261_s0_p0.sdf