CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01484_s0_p0 (1681)

Formula C₁₁H₁₆BrNO₂

MW 274.16

InChIKey FXMWUTGUCAKGQL-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 -58.45536

PM7_Total_Energy_ev -2565.70856

PM7_Electronic_Energy_ev -16139.23182

PM7_Dipole_Debye 0.98045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 260.66

PM7_COSMO_Volue_cubic_ang 290.35

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.5133985677389057

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

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

Canonical_SMILES COc1cc(Br)c(cc1C[C@@H](N)C)OC

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

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

AuxInfo 1/0/N:7,9,8,10,1,2,11,3,6,5,4,15,12,14,13/rA:31cCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;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;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;0,-2,0;0,-3,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates DB01484_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.sdf

Formula	C₁₁H₁₆BrNO₂
MW	274.16
InChIKey	FXMWUTGUCAKGQL-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	-58.45536
PM7_Total_Energy_ev	-2565.70856
PM7_Electronic_Energy_ev	-16139.23182
PM7_Dipole_Debye	0.98045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	260.66
PM7_COSMO_Volue_cubic_ang	290.35
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.5133985677389057
OPENEYE_Name	(2~{S})-1-(4-bromo-2,5-dimethoxy-phenyl)propan-2-amine
SMILES	c1c(c(cc(c1OC)Br)OC)CC(C)N
Canonical_SMILES	COc1cc(Br)c(cc1C[C@@H](N)C)OC
InChI	1/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
InChI_3D	1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1
AuxInfo	1/0/N:7,9,8,10,1,2,11,3,6,5,4,15,12,14,13/rA:31cCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;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;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;0,-2,0;0,-3,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	DB01484_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p0.sdf