CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101189_p0 (1269)

Formula C₁₂H₁₄BrNO₂

MW 284.15

InChIKey YZDFADGMVOSVIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.5204

PSA 44.48

MR 65.3104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.36596

PM7_Total_Energy_ev -2661.45549

PM7_Electronic_Energy_ev -17159.84139

PM7_Dipole_Debye 2.51508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 254.37

PM7_COSMO_Volue_cubic_ang 278.05

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.379171623598245

OPENEYE_Name 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)ethanamine

SMILES c12c(c3c(c(c1OCC2)Br)CCO3)CCN

Canonical_SMILES NCCc1c2OCCc2c(c2c1CCO2)Br

InChI 1/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2

InChI_3D 1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2

AuxInfo 1/0/N:11,7,8,12,9,10,3,1,2,6,5,4,16,13,15,14/rA:30nCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s1;s2;s7;s8;s3;s11;s12;s4s9;s5s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:1.5554,-.5054,0;3.2903,.4998,0;2.4229,-1.0029,0;1.5554,.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4248,-2.0029,0;2.4267,-3.0029,0;2.4286,-4.0029,0;.5942,.8178,0;4.2421,-.8105,0;2.4253,2.0075,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.9267,-3.002,0;1.9267,-3.0038,0;2.862,-4.2521,0;1.996,-4.2537,0;

Duplicates CHEMBL101189_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.sdf

Formula	C₁₂H₁₄BrNO₂
MW	284.15
InChIKey	YZDFADGMVOSVIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.5204
PSA	44.48
MR	65.3104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.36596
PM7_Total_Energy_ev	-2661.45549
PM7_Electronic_Energy_ev	-17159.84139
PM7_Dipole_Debye	2.51508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	254.37
PM7_COSMO_Volue_cubic_ang	278.05
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.379171623598245
OPENEYE_Name	2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)ethanamine
SMILES	c12c(c3c(c(c1OCC2)Br)CCO3)CCN
Canonical_SMILES	NCCc1c2OCCc2c(c2c1CCO2)Br
InChI	1/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2
InChI_3D	1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2
AuxInfo	1/0/N:11,7,8,12,9,10,3,1,2,6,5,4,16,13,15,14/rA:30nCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s1;s2;s7;s8;s3;s11;s12;s4s9;s5s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:1.5554,-.5054,0;3.2903,.4998,0;2.4229,-1.0029,0;1.5554,.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4248,-2.0029,0;2.4267,-3.0029,0;2.4286,-4.0029,0;.5942,.8178,0;4.2421,-.8105,0;2.4253,2.0075,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.9267,-3.002,0;1.9267,-3.0038,0;2.862,-4.2521,0;1.996,-4.2537,0;
Duplicates	CHEMBL101189_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p0.sdf