CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6020 (2632)

Formula C₁₄H₁₂BrNO₂

MW 306.16

InChIKey VZUHQRBBQSLSHS-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 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.9065

PSA 38.66

MR 73.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.06629

PM7_Total_Energy_ev -2879.66005

PM7_Electronic_Energy_ev -18363.16652

PM7_Dipole_Debye 4.82264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 279.74

PM7_COSMO_Volue_cubic_ang 300.37

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.720523383593151

OPENEYE_Name (3~{Z})-3-(4-bromophenyl)imino-4,5,6,7-tetrahydroisobenzofuran-1-one

SMILES c1cc(ccc1N=C2C3=C(C(=O)O2)CCCC3)Br

Canonical_SMILES Brc1ccc(cc1)/N=C/1OC(=O)C2=C1CCCC2

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

InChI_3D 1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13-

AuxInfo 1/0/N:13,14,11,12,3,4,1,2,6,5,7,8,9,10,18,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s7;s8;s11;s12s13;s5w9;d10;s9s10;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;/rC:4.2873,2.4219,0;4.648,.7248,0;5.2705,2.6309,0;5.6312,.9338,0;3.981,1.4699,0;5.9475,1.8878,0;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;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;6.9256,2.0957,0;3.9522,2.793,0;4.4928,.2495,0;5.4237,3.1068,0;5.9647,.5612,0;.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 ChEBI6020

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.sdf

Formula	C₁₄H₁₂BrNO₂
MW	306.16
InChIKey	VZUHQRBBQSLSHS-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	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.9065
PSA	38.66
MR	73.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.06629
PM7_Total_Energy_ev	-2879.66005
PM7_Electronic_Energy_ev	-18363.16652
PM7_Dipole_Debye	4.82264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	279.74
PM7_COSMO_Volue_cubic_ang	300.37
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.720523383593151
OPENEYE_Name	(3~{Z})-3-(4-bromophenyl)imino-4,5,6,7-tetrahydroisobenzofuran-1-one
SMILES	c1cc(ccc1N=C2C3=C(C(=O)O2)CCCC3)Br
Canonical_SMILES	Brc1ccc(cc1)/N=C/1OC(=O)C2=C1CCCC2
InChI	1/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2
InChI_3D	1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13-
AuxInfo	1/0/N:13,14,11,12,3,4,1,2,6,5,7,8,9,10,18,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s7;s8;s11;s12s13;s5w9;d10;s9s10;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;/rC:4.2873,2.4219,0;4.648,.7248,0;5.2705,2.6309,0;5.6312,.9338,0;3.981,1.4699,0;5.9475,1.8878,0;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;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;6.9256,2.0957,0;3.9522,2.793,0;4.4928,.2495,0;5.4237,3.1068,0;5.9647,.5612,0;.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	ChEBI6020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6020.sdf