CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09137_m1_p0 (8771)

Formula C₁₅H₁₉BrN₂O₅

MW 387.23

InChIKey MHPZZZZLAQGTHT-PNUDJGTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.32

logP 1.857

PSA 106.94

MR 89.0203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.38652

PM7_Total_Energy_ev -4171.20228

PM7_Electronic_Energy_ev -30875.54241

PM7_Dipole_Debye 5.17579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 339.58

PM7_COSMO_Volue_cubic_ang 400.99

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.107714950011625

OPENEYE_Name 2-[[2-(3-bromo-2,4,6-trimethyl-anilino)-2-oxo-ethyl]-(carboxymethyl)amino]acetic acid

SMILES c1c(c(c(c(c1C)Br)C)NC(=O)CN(CC(=O)O)CC(=O)O)C

Canonical_SMILES OC(=O)CN(CC(=O)Nc1c(C)cc(c(c1C)Br)C)CC(=O)O

InChI 1/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H

InChI_3D 1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

AuxInfo 1/1/N:11,10,12,1,13,14,15,3,2,4,7,8,9,6,5,23,16,17,18,19,21,20,22/E:(6,7)(12,13)(20,21,22,23)/gE:(2,3)/F:11,10,12,1,13,14,15,3,2,4,7,8,9,6,5,23,16,17,18,21,19,22,20/E:(6,7)(12,13)(20,22)(21,23)/rA:42nCCCCCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s2;s3;s4;s7;s8;s9;s5s7;s13s14s15;d7;d8;d9;s8;s9;s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;6.7126,.114,0;4.9762,-2.8835,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1138,-.3822,0;5.8459,-.3847,0;4.9777,-1.8835,0;2.3818,-.3797,0;4.9791,-.8835,0;3.25,1.119,0;7.5779,-.3872,0;4.1095,-3.3822,0;6.7141,1.114,0;5.8415,-3.3847,0;0,3.0104,0;-1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.3645,.0504,0;3.8632,-.8149,0;6.0952,-.8181,0;5.5965,.0487,0;4.4777,-1.8827,0;5.4777,-1.8842,0;2.381,-.8797,0;7.1474,1.3634,0;5.8408,-3.8847,0;

Duplicates DB09137_m1_p0;DB15779_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.sdf

Formula	C₁₅H₁₉BrN₂O₅
MW	387.23
InChIKey	MHPZZZZLAQGTHT-PNUDJGTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.32
logP	1.857
PSA	106.94
MR	89.0203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.38652
PM7_Total_Energy_ev	-4171.20228
PM7_Electronic_Energy_ev	-30875.54241
PM7_Dipole_Debye	5.17579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	339.58
PM7_COSMO_Volue_cubic_ang	400.99
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.107714950011625
OPENEYE_Name	2-[[2-(3-bromo-2,4,6-trimethyl-anilino)-2-oxo-ethyl]-(carboxymethyl)amino]acetic acid
SMILES	c1c(c(c(c(c1C)Br)C)NC(=O)CN(CC(=O)O)CC(=O)O)C
Canonical_SMILES	OC(=O)CN(CC(=O)Nc1c(C)cc(c(c1C)Br)C)CC(=O)O
InChI	1/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H
InChI_3D	1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)
AuxInfo	1/1/N:11,10,12,1,13,14,15,3,2,4,7,8,9,6,5,23,16,17,18,19,21,20,22/E:(6,7)(12,13)(20,21,22,23)/gE:(2,3)/F:11,10,12,1,13,14,15,3,2,4,7,8,9,6,5,23,16,17,18,21,19,22,20/E:(6,7)(12,13)(20,22)(21,23)/rA:42nCCCCCCCCCCCCCCCNNOOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s2;s3;s4;s7;s8;s9;s5s7;s13s14s15;d7;d8;d9;s8;s9;s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;6.7126,.114,0;4.9762,-2.8835,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1138,-.3822,0;5.8459,-.3847,0;4.9777,-1.8835,0;2.3818,-.3797,0;4.9791,-.8835,0;3.25,1.119,0;7.5779,-.3872,0;4.1095,-3.3822,0;6.7141,1.114,0;5.8415,-3.3847,0;0,3.0104,0;-1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.3645,.0504,0;3.8632,-.8149,0;6.0952,-.8181,0;5.5965,.0487,0;4.4777,-1.8827,0;5.4777,-1.8842,0;2.381,-.8797,0;7.1474,1.3634,0;5.8408,-3.8847,0;
Duplicates	DB09137_m1_p0;DB15779_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p0.sdf