CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11543_p0 (9276)

Formula C₉H₉BrFN₃

MW 258.09

InChIKey KDPNLRQZHDJRFU-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7967

PSA 36.42

MR 64.6334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.91905

PM7_Total_Energy_ev -2472.27261

PM7_Electronic_Energy_ev -13555.56361

PM7_Dipole_Debye 2.81273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 225.33

PM7_COSMO_Volue_cubic_ang 235.84

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.6261228886168912

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

SMILES c1cc(c(c(c1)Br)NC2=NCCN2)F

Canonical_SMILES Fc1cccc(c1NC1=NCCN1)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)/f/h12,14H

InChI_3D 1S/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)

AuxInfo 1/1/N:1,3,2,8,9,6,5,4,7,14,13,10,11,12/E:(4,5)(12,13)/F:1,3,2,9,8,6,5,4,7,14,13,11,10,12/rA:23nCCCCCCCCCNNNFBrHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:4.5011,-.7475,0;4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1701,1.8799,0;1.8431,-.7033,0;4.8737,-1.0809,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates DB11543_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.sdf

Formula	C₉H₉BrFN₃
MW	258.09
InChIKey	KDPNLRQZHDJRFU-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7967
PSA	36.42
MR	64.6334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.91905
PM7_Total_Energy_ev	-2472.27261
PM7_Electronic_Energy_ev	-13555.56361
PM7_Dipole_Debye	2.81273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	225.33
PM7_COSMO_Volue_cubic_ang	235.84
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.6261228886168912
OPENEYE_Name	~{N}-(2-bromo-6-fluoro-phenyl)-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(c(c(c1)Br)NC2=NCCN2)F
Canonical_SMILES	Fc1cccc(c1NC1=NCCN1)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)/f/h12,14H
InChI_3D	1S/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)
AuxInfo	1/1/N:1,3,2,8,9,6,5,4,7,14,13,10,11,12/E:(4,5)(12,13)/F:1,3,2,9,8,6,5,4,7,14,13,11,10,12/rA:23nCCCCCCCCCNNNFBrHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:4.5011,-.7475,0;4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1701,1.8799,0;1.8431,-.7033,0;4.8737,-1.0809,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	DB11543_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11543_p0.sdf