CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104362_s0_p0 (4525)

Formula C₁₁H₁₆BrNO₂

MW 274.16

InChIKey FAVLJTSHWBEOMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.38

logP 3.0563

PSA 44.48

MR 64.4134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.98648

PM7_Total_Energy_ev -2565.65533

PM7_Electronic_Energy_ev -16044.439

PM7_Dipole_Debye 2.7715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 260.81

PM7_COSMO_Volue_cubic_ang 290.86

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.5751763979339772

OPENEYE_Name (2~{S})-1-(4-bromo-3,5-dimethoxy-phenyl)propan-2-amine

SMILES c1c(cc(c(c1OC)Br)OC)CC(C)N

Canonical_SMILES COc1cc(C[C@@H](N)C)cc(c1Br)OC

InChI 1/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3

InChI_3D 1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/t7-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,11,3,4,5,6,15,12,13,14/E:(2,3)(5,6)(9,10)(14,15)/rA:31cCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s7s10;s11;s4s8;s5s9;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1.25,-1.567,0;1.25,-2.433,0;

Duplicates CHEMBL104362_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.sdf

Formula	C₁₁H₁₆BrNO₂
MW	274.16
InChIKey	FAVLJTSHWBEOMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.38
logP	3.0563
PSA	44.48
MR	64.4134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.98648
PM7_Total_Energy_ev	-2565.65533
PM7_Electronic_Energy_ev	-16044.439
PM7_Dipole_Debye	2.7715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	260.81
PM7_COSMO_Volue_cubic_ang	290.86
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.5751763979339772
OPENEYE_Name	(2~{S})-1-(4-bromo-3,5-dimethoxy-phenyl)propan-2-amine
SMILES	c1c(cc(c(c1OC)Br)OC)CC(C)N
Canonical_SMILES	COc1cc(C[C@@H](N)C)cc(c1Br)OC
InChI	1/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3
InChI_3D	1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/t7-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,11,3,4,5,6,15,12,13,14/E:(2,3)(5,6)(9,10)(14,15)/rA:31cCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s7s10;s11;s4s8;s5s9;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1.25,-1.567,0;1.25,-2.433,0;
Duplicates	CHEMBL104362_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p0.sdf