CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01484_s0_p7 (1682)

Formula C₁₁H₁₇BrNO₂

MW 275.16

InChIKey FXMWUTGUCAKGQL-JKDRGBCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.38

logP 1.6392

PSA 46.1

MR 65.6711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.16303

PM7_Total_Energy_ev -2572.76286

PM7_Electronic_Energy_ev -16419.64734

PM7_Dipole_Debye 22.61167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.704

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 263.89

PM7_COSMO_Volue_cubic_ang 291.27

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 11.704

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -7.654

PM7_Electronigativity_ev 7.654

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 7.232557530864198

OPENEYE_Name [(1~{S})-2-(4-bromo-2,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium

SMILES c1c(c(cc(c1OC)Br)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(Br)c(cc1C[C@@H]([NH3+])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/p+1/fC11H17BrNO2/h13H/q+1

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/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,9,8,10,1,2,11,3,6,5,4,15,12,14,13/F:m/rA:32cCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;0,-2,0;-1,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-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;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB01484_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.sdf

Formula	C₁₁H₁₇BrNO₂
MW	275.16
InChIKey	FXMWUTGUCAKGQL-JKDRGBCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.38
logP	1.6392
PSA	46.1
MR	65.6711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.16303
PM7_Total_Energy_ev	-2572.76286
PM7_Electronic_Energy_ev	-16419.64734
PM7_Dipole_Debye	22.61167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.704
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	263.89
PM7_COSMO_Volue_cubic_ang	291.27
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	11.704
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-7.654
PM7_Electronigativity_ev	7.654
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	7.232557530864198
OPENEYE_Name	[(1~{S})-2-(4-bromo-2,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium
SMILES	c1c(c(cc(c1OC)Br)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(Br)c(cc1C[C@@H]([NH3+])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/p+1/fC11H17BrNO2/h13H/q+1
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/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,9,8,10,1,2,11,3,6,5,4,15,12,14,13/F:m/rA:32cCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-3,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1,0;0,-2,0;-1,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-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;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB01484_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01484_s0_p7.sdf