CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101189_p7 (1270)

Formula C₁₂H₁₅BrNO₂

MW 285.16

InChIKey YZDFADGMVOSVIX-BLZMKDPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.1033

PSA 46.1

MR 66.5681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.11148

PM7_Total_Energy_ev -2668.47061

PM7_Electronic_Energy_ev -17455.04358

PM7_Dipole_Debye 23.79724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 256.45

PM7_COSMO_Volue_cubic_ang 279.56

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -7.505

PM7_Electronigativity_ev 7.505

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 7.654936803479206

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

SMILES c12c(c3c(c(c1OCC2)Br)CCO3)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c2OCCc2c(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/p+1/fC12H15BrNO2/h14H/q+1

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/p+1

AuxInfo 1/1/N:11,7,8,12,9,10,3,1,2,6,5,4,16,13,15,14/F:m/rA:31nCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHH/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;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;1.9248,-2.0038,0;2.9248,-2.002,0;1.9267,-3.0038,0;2.9267,-3.002,0;1.9286,-4.0038,0;2.9286,-4.002,0;2.4295,-4.5029,0;

Duplicates CHEMBL101189_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.sdf

Formula	C₁₂H₁₅BrNO₂
MW	285.16
InChIKey	YZDFADGMVOSVIX-BLZMKDPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.1033
PSA	46.1
MR	66.5681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.11148
PM7_Total_Energy_ev	-2668.47061
PM7_Electronic_Energy_ev	-17455.04358
PM7_Dipole_Debye	23.79724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	256.45
PM7_COSMO_Volue_cubic_ang	279.56
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-7.505
PM7_Electronigativity_ev	7.505
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	7.654936803479206
OPENEYE_Name	2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)ethylammonium
SMILES	c12c(c3c(c(c1OCC2)Br)CCO3)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c2OCCc2c(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/p+1/fC12H15BrNO2/h14H/q+1
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/p+1
AuxInfo	1/1/N:11,7,8,12,9,10,3,1,2,6,5,4,16,13,15,14/F:m/rA:31nCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHH/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;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;1.9248,-2.0038,0;2.9248,-2.002,0;1.9267,-3.0038,0;2.9267,-3.002,0;1.9286,-4.0038,0;2.9286,-4.002,0;2.4295,-4.5029,0;
Duplicates	CHEMBL101189_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101189_p7.sdf