CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01537_p7 (1748)

Formula C₁₀H₁₅BrNO₂

MW 261.14

InChIKey YMHOBZXQZVXHBM-BOFWIJMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

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 1.84

logP 1.2507

PSA 46.1

MR 60.8641

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.64153

PM7_Total_Energy_ev -2422.59327

PM7_Electronic_Energy_ev -14557.97136

PM7_Dipole_Debye 23.75782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 250.89

PM7_COSMO_Volue_cubic_ang 265.94

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 7.683231406269831

OPENEYE_Name 2-(4-bromo-2,5-dimethoxy-phenyl)ethylammonium

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

Canonical_SMILES [NH3+]CCc1cc(OC)c(cc1OC)Br

InChI 1/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3/p+1/fC10H15BrNO2/h12H/q+1

InChI_3D 1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3/p+1

AuxInfo 1/1/N:8,7,9,10,1,2,3,6,5,4,14,11,13,12/F:m/rA:29nCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s9;s10;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates DB01537_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.sdf

Formula	C₁₀H₁₅BrNO₂
MW	261.14
InChIKey	YMHOBZXQZVXHBM-BOFWIJMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
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	1.84
logP	1.2507
PSA	46.1
MR	60.8641
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.64153
PM7_Total_Energy_ev	-2422.59327
PM7_Electronic_Energy_ev	-14557.97136
PM7_Dipole_Debye	23.75782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	250.89
PM7_COSMO_Volue_cubic_ang	265.94
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	7.683231406269831
OPENEYE_Name	2-(4-bromo-2,5-dimethoxy-phenyl)ethylammonium
SMILES	c1c(c(cc(c1OC)Br)OC)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1cc(OC)c(cc1OC)Br
InChI	1/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3/p+1/fC10H15BrNO2/h12H/q+1
InChI_3D	1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3/p+1
AuxInfo	1/1/N:8,7,9,10,1,2,3,6,5,4,14,11,13,12/F:m/rA:29nCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s3;s9;s10;s4s7;s5s8;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.3886,3.3732,0;2.5995,.495,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-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;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	DB01537_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p7.sdf