CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08314 (7899)

Formula C₁₀H₇BrN₂O₂

MW 267.08

InChIKey YDCMMVTWXORJGO-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.8315

PSA 69.12

MR 58.4819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.58819

PM7_Total_Energy_ev -2506.61279

PM7_Electronic_Energy_ev -13862.86943

PM7_Dipole_Debye 4.29077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 235.29

PM7_COSMO_Volue_cubic_ang 243.38

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 3.222151976047904

OPENEYE_Name (2-aminooxazol-5-yl)-(3-bromophenyl)methanone

SMILES c1cc(cc(c1)Br)C(=O)c2cnc(o2)N

Canonical_SMILES Brc1cccc(c1)C(=O)c1cnc(o1)N

InChI 1/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)/f/h12H2

InChI_3D 1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,15,12,11,13,14/F:m/rA:22nCCCCCCCCCCNNOOBrHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s6s8;s5d9;s9;d10;s8s9;s7;s1;s2;s3;s4;s5;s12;s12;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;-1.8835,4.1998,0;-.7202,2.9126,0;;-1.466,2.2386,0;-.9252,3.8966,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;-2.0006,.5911,0;.5007,1.5426,0;-.1833,4.5671,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-1.9898,4.6884,0;-.2448,2.7576,0;-.2944,-.4041,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB08314

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.sdf

Formula	C₁₀H₇BrN₂O₂
MW	267.08
InChIKey	YDCMMVTWXORJGO-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.8315
PSA	69.12
MR	58.4819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.58819
PM7_Total_Energy_ev	-2506.61279
PM7_Electronic_Energy_ev	-13862.86943
PM7_Dipole_Debye	4.29077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	235.29
PM7_COSMO_Volue_cubic_ang	243.38
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	3.222151976047904
OPENEYE_Name	(2-aminooxazol-5-yl)-(3-bromophenyl)methanone
SMILES	c1cc(cc(c1)Br)C(=O)c2cnc(o2)N
Canonical_SMILES	Brc1cccc(c1)C(=O)c1cnc(o1)N
InChI	1/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)/f/h12H2
InChI_3D	1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,15,12,11,13,14/F:m/rA:22nCCCCCCCCCCNNOOBrHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s6s8;s5d9;s9;d10;s8s9;s7;s1;s2;s3;s4;s5;s12;s12;/rC:-2.6293,3.5258,0;-2.4167,2.5487,0;-1.8835,4.1998,0;-.7202,2.9126,0;;-1.466,2.2386,0;-.9252,3.8966,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;-2.0006,.5911,0;.5007,1.5426,0;-.1833,4.5671,0;-3.1053,3.6788,0;-2.7877,2.2134,0;-1.9898,4.6884,0;-.2448,2.7576,0;-.2944,-.4041,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB08314
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08314.sdf