CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01537_p0 (1747)

Formula C₁₀H₁₄BrNO₂

MW 260.13

InChIKey YMHOBZXQZVXHBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 1.84

logP 2.6678

PSA 44.48

MR 59.6064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.83785

PM7_Total_Energy_ev -2415.62115

PM7_Electronic_Energy_ev -14234.42922

PM7_Dipole_Debye 2.15208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 250.73

PM7_COSMO_Volue_cubic_ang 262.37

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.3963364858289746

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

SMILES c1c(c(cc(c1OC)Br)OC)CCN

Canonical_SMILES NCCc1cc(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

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

AuxInfo 1/0/N:8,7,9,10,1,2,3,6,5,4,14,11,13,12/rA:28nCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/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;/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,-1,0;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;-1.8886,3.3747,0;-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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates DB01537_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.sdf

Formula	C₁₀H₁₄BrNO₂
MW	260.13
InChIKey	YMHOBZXQZVXHBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	1.84
logP	2.6678
PSA	44.48
MR	59.6064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.83785
PM7_Total_Energy_ev	-2415.62115
PM7_Electronic_Energy_ev	-14234.42922
PM7_Dipole_Debye	2.15208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	250.73
PM7_COSMO_Volue_cubic_ang	262.37
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.3963364858289746
OPENEYE_Name	2-(4-bromo-2,5-dimethoxy-phenyl)ethanamine
SMILES	c1c(c(cc(c1OC)Br)OC)CCN
Canonical_SMILES	NCCc1cc(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
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
AuxInfo	1/0/N:8,7,9,10,1,2,3,6,5,4,14,11,13,12/rA:28nCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/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;/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,-1,0;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;-1.8886,3.3747,0;-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;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	DB01537_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01537_p0.sdf