CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5877 (2551)

Formula C₁₄H₁₂BrNO₂

MW 306.16

InChIKey DEMFUFJSZCRLRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2579

PSA 37.38

MR 75.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.48175

PM7_Total_Energy_ev -2880.19409

PM7_Electronic_Energy_ev -18591.02697

PM7_Dipole_Debye 4.09251

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 272.05

PM7_COSMO_Volue_cubic_ang 296.72

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.716100636819761

OPENEYE_Name 2-(4-bromophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

SMILES c1cc(ccc1N2C(=O)C3=C(C2=O)CCCC3)Br

Canonical_SMILES O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCCC2

InChI 1/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

InChI_3D 1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

AuxInfo 1/0/N:13,14,11,12,3,4,1,2,6,5,7,8,9,10,18,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s7;s8;s11;s12s13;s5s9s10;d9;d10;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;

Duplicates ChEBI5877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.sdf

Formula	C₁₄H₁₂BrNO₂
MW	306.16
InChIKey	DEMFUFJSZCRLRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2579
PSA	37.38
MR	75.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.48175
PM7_Total_Energy_ev	-2880.19409
PM7_Electronic_Energy_ev	-18591.02697
PM7_Dipole_Debye	4.09251
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	272.05
PM7_COSMO_Volue_cubic_ang	296.72
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.716100636819761
OPENEYE_Name	2-(4-bromophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILES	c1cc(ccc1N2C(=O)C3=C(C2=O)CCCC3)Br
Canonical_SMILES	O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCCC2
InChI	1/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2
InChI_3D	1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2
AuxInfo	1/0/N:13,14,11,12,3,4,1,2,6,5,7,8,9,10,18,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s7;s8;s11;s12s13;s5s9s10;d9;d10;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;
Duplicates	ChEBI5877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5877.sdf