CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11543_p7 (9277)

Formula C₉H₁₀BrFN₃

MW 259.1

InChIKey KDPNLRQZHDJRFU-MRPMQJADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.0109

PSA 47.91

MR 65.5961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.4552

PM7_Total_Energy_ev -2479.2426

PM7_Electronic_Energy_ev -13862.14821

PM7_Dipole_Debye 7.93348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.958

PM7_LUMO_Energy_ev -4.511

PM7_COSMO_Area_square_ang 227.04

PM7_COSMO_Volue_cubic_ang 234.35

PM7_Electron_Affinity_ev 4.511

PM7_Ionization_Energy_ev 12.958

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -8.7345

PM7_Electronigativity_ev 8.7345

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 9.031785278797207

OPENEYE_Name ~{N}-(2-bromo-6-fluoro-phenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc(c(c(c1)Br)NC2=[NH+]CCN2)F

Canonical_SMILES Fc1cccc(c1NC1=[NH]CCN1)Br

InChI 1/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/p+1/fC9H10BrFN3/h12-14H/q+1

InChI_3D 1S/C9H10BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2

AuxInfo 1/1/N:1,3,2,8,9,6,5,4,7,14,13,10,11,12/E:(4,5)(12,13)/F:m/E:m/rA:24nCCCCCCCCCN+NNFBrHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;s10;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates DB11543_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.sdf

Formula	C₉H₁₀BrFN₃
MW	259.1
InChIKey	KDPNLRQZHDJRFU-MRPMQJADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.0109
PSA	47.91
MR	65.5961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.4552
PM7_Total_Energy_ev	-2479.2426
PM7_Electronic_Energy_ev	-13862.14821
PM7_Dipole_Debye	7.93348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.958
PM7_LUMO_Energy_ev	-4.511
PM7_COSMO_Area_square_ang	227.04
PM7_COSMO_Volue_cubic_ang	234.35
PM7_Electron_Affinity_ev	4.511
PM7_Ionization_Energy_ev	12.958
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-8.7345
PM7_Electronigativity_ev	8.7345
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	9.031785278797207
OPENEYE_Name	~{N}-(2-bromo-6-fluoro-phenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(c(c(c1)Br)NC2=[NH+]CCN2)F
Canonical_SMILES	Fc1cccc(c1NC1=[NH]CCN1)Br
InChI	1/C9H9BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/p+1/fC9H10BrFN3/h12-14H/q+1
InChI_3D	1S/C9H10BrFN3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2
AuxInfo	1/1/N:1,3,2,8,9,6,5,4,7,14,13,10,11,12/E:(4,5)(12,13)/F:m/E:m/rA:24nCCCCCCCCCN+NNFBrHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;s10;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	DB11543_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p7.sdf