CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192643 (106209)

Formula C₁₆H₁₈BrN₃

MW 332.24

InChIKey LDBYWLHTEGDQDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.7107

PSA 27.96

MR 88.581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.4506

PM7_Total_Energy_ev -2987.23903

PM7_Electronic_Energy_ev -20674.09263

PM7_Dipole_Debye 5.51339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 331.44

PM7_COSMO_Volue_cubic_ang 362.93

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 2.4838071428571427

OPENEYE_Name 4-[(~{E})-(4-bromophenyl)azo]-~{N},~{N}-diethyl-aniline

SMILES c1cc(ccc1N=Nc2ccc(cc2)Br)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)/N=N/c1ccc(cc1)Br)CC

InChI 1/C16H18BrN3/c1-3-20(4-2)16-11-9-15(10-12-16)19-18-14-7-5-13(17)6-8-14/h5-12H,3-4H2,1-2H3

InChI_3D 1S/C16H18BrN3/c1-3-20(4-2)16-11-9-15(10-12-16)19-18-14-7-5-13(17)6-8-14/h5-12H,3-4H2,1-2H3/b19-18+

AuxInfo 1/0/N:13,14,15,16,7,8,3,4,1,2,5,6,12,10,9,11,20,18,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCNNNBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9;s10w17;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates ChEBI192643

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.sdf

Formula	C₁₆H₁₈BrN₃
MW	332.24
InChIKey	LDBYWLHTEGDQDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.7107
PSA	27.96
MR	88.581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.4506
PM7_Total_Energy_ev	-2987.23903
PM7_Electronic_Energy_ev	-20674.09263
PM7_Dipole_Debye	5.51339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	331.44
PM7_COSMO_Volue_cubic_ang	362.93
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	2.4838071428571427
OPENEYE_Name	4-[(~{E})-(4-bromophenyl)azo]-~{N},~{N}-diethyl-aniline
SMILES	c1cc(ccc1N=Nc2ccc(cc2)Br)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)/N=N/c1ccc(cc1)Br)CC
InChI	1/C16H18BrN3/c1-3-20(4-2)16-11-9-15(10-12-16)19-18-14-7-5-13(17)6-8-14/h5-12H,3-4H2,1-2H3
InChI_3D	1S/C16H18BrN3/c1-3-20(4-2)16-11-9-15(10-12-16)19-18-14-7-5-13(17)6-8-14/h5-12H,3-4H2,1-2H3/b19-18+
AuxInfo	1/0/N:13,14,15,16,7,8,3,4,1,2,5,6,12,10,9,11,20,18,17,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCNNNBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9;s10w17;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	ChEBI192643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192643.sdf