CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02880 (3155)

Formula C₁₅H₁₃BrFNO₂

MW 338.18

InChIKey KFTNEILVDDUXGR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.1757

PSA 49.33

MR 78.4132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.65193

PM7_Total_Energy_ev -3482.89072

PM7_Electronic_Energy_ev -22009.66531

PM7_Dipole_Debye 1.84631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 310.27

PM7_COSMO_Volue_cubic_ang 332.18

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 3.2424338028169015

OPENEYE_Name ~{N}-[(1~{R})-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxy-benzamide

SMILES c1cc(ccc1C(C)NC(=O)c2cc(ccc2O)F)Br

Canonical_SMILES Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C

InChI 1/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1

AuxInfo 1/1/N:14,1,2,5,6,4,3,7,15,9,12,11,8,10,13,20,19,16,18,17/E:(2,3)(4,5)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s9s14;s13s15;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7357,-5.7513,0;-.8659,-6.2552,0;-.8675,1.5027,0;.8675,1.5027,0;.0038,-4.7539,0;-.866,-4.25,0;;-1.7314,-4.7513,0;.0082,-5.759,0;0,2.0104,0;-.866,-3.25,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;-1.7321,-2.75,0;-2.5967,-4.25,0;.8735,-6.2603,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,-6,0;-.8681,-6.7552,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4364,-4.5032,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-3.03,-4.4994,0;

Duplicates DB02880

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.sdf

Formula	C₁₅H₁₃BrFNO₂
MW	338.18
InChIKey	KFTNEILVDDUXGR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.1757
PSA	49.33
MR	78.4132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.65193
PM7_Total_Energy_ev	-3482.89072
PM7_Electronic_Energy_ev	-22009.66531
PM7_Dipole_Debye	1.84631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	310.27
PM7_COSMO_Volue_cubic_ang	332.18
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	3.2424338028169015
OPENEYE_Name	~{N}-[(1~{R})-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxy-benzamide
SMILES	c1cc(ccc1C(C)NC(=O)c2cc(ccc2O)F)Br
Canonical_SMILES	Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C
InChI	1/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
AuxInfo	1/1/N:14,1,2,5,6,4,3,7,15,9,12,11,8,10,13,20,19,16,18,17/E:(2,3)(4,5)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s9s14;s13s15;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7357,-5.7513,0;-.8659,-6.2552,0;-.8675,1.5027,0;.8675,1.5027,0;.0038,-4.7539,0;-.866,-4.25,0;;-1.7314,-4.7513,0;.0082,-5.759,0;0,2.0104,0;-.866,-3.25,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;-1.7321,-2.75,0;-2.5967,-4.25,0;.8735,-6.2603,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,-6,0;-.8681,-6.7552,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4364,-4.5032,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-3.03,-4.4994,0;
Duplicates	DB02880
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02880.sdf