CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00409_p0 (406)

Formula C₁₆H₂₃BrN₂O₃

MW 371.27

InChIKey GUJRSXAPGDDABA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.0092

PSA 50.8

MR 93.6612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.19301

PM7_Total_Energy_ev -3755.69279

PM7_Electronic_Energy_ev -29222.67269

PM7_Dipole_Debye 1.20279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 341.95

PM7_COSMO_Volue_cubic_ang 403.62

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.831107196826596

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

SMILES c1cc(c(c(c1OC)C(=O)NCC2CCCN2CC)OC)Br

Canonical_SMILES CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)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)/f/h18H

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)/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:45cCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1911,5.9313,0;5.1963,5.9317,0;4.1918,4.1963,0;3.6939,5.0636,0;5.197,4.1967,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;2.1936,5.9291,0;6.6947,3.3269,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;2.6939,5.0633,0;5.6947,3.3294,0;6.7043,5.0648,0;3.9403,6.3639,0;5.4448,6.3656,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;6.6934,2.8269,0;6.696,3.8269,0;7.1947,3.3256,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;2.4413,3.7652,0;

Duplicates DB00409_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.sdf

Formula	C₁₆H₂₃BrN₂O₃
MW	371.27
InChIKey	GUJRSXAPGDDABA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.0092
PSA	50.8
MR	93.6612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.19301
PM7_Total_Energy_ev	-3755.69279
PM7_Electronic_Energy_ev	-29222.67269
PM7_Dipole_Debye	1.20279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	341.95
PM7_COSMO_Volue_cubic_ang	403.62
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.831107196826596
OPENEYE_Name	3-bromo-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide
SMILES	c1cc(c(c(c1OC)C(=O)NCC2CCCN2CC)OC)Br
Canonical_SMILES	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)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)/f/h18H
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)/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:45cCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1911,5.9313,0;5.1963,5.9317,0;4.1918,4.1963,0;3.6939,5.0636,0;5.197,4.1967,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;2.1936,5.9291,0;6.6947,3.3269,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;2.6939,5.0633,0;5.6947,3.3294,0;6.7043,5.0648,0;3.9403,6.3639,0;5.4448,6.3656,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;6.6934,2.8269,0;6.696,3.8269,0;7.1947,3.3256,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;2.4413,3.7652,0;
Duplicates	DB00409_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00409_p0.sdf