CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00409_p7 (407)

Formula C₁₆H₂₄BrN₂O₃

MW 372.28

InChIKey GUJRSXAPGDDABA-RVOLEVLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.2234

PSA 52

MR 94.6239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.80473

PM7_Total_Energy_ev -3763.44468

PM7_Electronic_Energy_ev -29557.23633

PM7_Dipole_Debye 18.16757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.25

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 349.51

PM7_COSMO_Volue_cubic_ang 412.32

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 11.25

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -7.3255

PM7_Electronigativity_ev 7.3255

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 6.836915562492037

OPENEYE_Name 3-bromo-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2,6-dimethoxy-benzamide

SMILES c1cc(c(c(c1OC)C(=O)NCC2CCC[NH+]2CC)OC)Br

Canonical_SMILES COc1ccc(c(c1C(=O)NC[C@@H]1CCC[N@H+]1CC)OC)Br

InChI 1/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/p+1/fC16H24BrN2O3/h18-19H/q+1

InChI_3D 1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/p+1/t11-/m0/s1

AuxInfo 1/1/N:12,13,14,16,8,9,2,1,10,15,11,6,4,3,5,7,22,18,17,19,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCN+NOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;;s8;s8;s9;;;;s11;s12;s10s11s16;s7s15;d7;s4s13;s5s14;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:2.692,6.799,0;3.6972,6.7993,0;2.6927,5.064,0;2.1948,5.9313,0;3.6979,5.0643,0;4.2052,5.932,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;.6945,6.7967,0;5.1957,4.1945,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;1.1948,5.9309,0;4.1957,4.197,0;5.2052,5.9324,0;2.4412,7.2315,0;3.9458,7.2332,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.2616,6.5465,0;1.1274,7.0469,0;.4443,7.2296,0;5.1969,4.6945,0;5.1944,3.6945,0;5.6957,4.1932,0;2.6227,2.216,0;1.7572,2.7169,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;.835,1.9145,0;

Duplicates DB00409_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.sdf

Formula	C₁₆H₂₄BrN₂O₃
MW	372.28
InChIKey	GUJRSXAPGDDABA-RVOLEVLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.2234
PSA	52
MR	94.6239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.80473
PM7_Total_Energy_ev	-3763.44468
PM7_Electronic_Energy_ev	-29557.23633
PM7_Dipole_Debye	18.16757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.25
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	349.51
PM7_COSMO_Volue_cubic_ang	412.32
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	11.25
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-7.3255
PM7_Electronigativity_ev	7.3255
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	6.836915562492037
OPENEYE_Name	3-bromo-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2,6-dimethoxy-benzamide
SMILES	c1cc(c(c(c1OC)C(=O)NCC2CCC[NH+]2CC)OC)Br
Canonical_SMILES	COc1ccc(c(c1C(=O)NC[C@@H]1CCC[N@H+]1CC)OC)Br
InChI	1/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/p+1/fC16H24BrN2O3/h18-19H/q+1
InChI_3D	1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/p+1/t11-/m0/s1
AuxInfo	1/1/N:12,13,14,16,8,9,2,1,10,15,11,6,4,3,5,7,22,18,17,19,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCN+NOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;;s8;s8;s9;;;;s11;s12;s10s11s16;s7s15;d7;s4s13;s5s14;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:2.692,6.799,0;3.6972,6.7993,0;2.6927,5.064,0;2.1948,5.9313,0;3.6979,5.0643,0;4.2052,5.932,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;.6945,6.7967,0;5.1957,4.1945,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;1.1948,5.9309,0;4.1957,4.197,0;5.2052,5.9324,0;2.4412,7.2315,0;3.9458,7.2332,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.2616,6.5465,0;1.1274,7.0469,0;.4443,7.2296,0;5.1969,4.6945,0;5.1944,3.6945,0;5.6957,4.1932,0;2.6227,2.216,0;1.7572,2.7169,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;.835,1.9145,0;
Duplicates	DB00409_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p7.sdf