CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09137_m1_p7 (8772)

Formula C₁₅H₁₈BrN₂O₅

MW 386.22

InChIKey MHPZZZZLAQGTHT-BYKYRSKZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 0.4399

PSA 108.14

MR 90.278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.01442

PM7_Total_Energy_ev -4159.39058

PM7_Electronic_Energy_ev -30576.97416

PM7_Dipole_Debye 15.69344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.49

PM7_LUMO_Energy_ev 1.948

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 394.88

PM7_Electron_Affinity_ev -1.948

PM7_Ionization_Energy_ev 6.49

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -2.271

PM7_Electronigativity_ev 2.271

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 0.6112160464565063

OPENEYE_Name 2-[[2-(3-bromo-2,4,6-trimethyl-anilino)-2-oxo-ethyl]-(carboxylatomethyl)ammonio]acetate

SMILES c1c(c(c(c(c1C)Br)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C

Canonical_SMILES O=C(Nc1c(C)cc(c(c1C)Br)C)C[NH+](CC(=O)O)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)/p-1/fC15H18BrN2O5/h17-18H/q-1

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)/p+1

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:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+OOOO-O-BrHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;3.9766,-2.6141,0;5.9816,.8471,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1138,-.3822,0;4.4779,-1.7488,0;5.4804,-.0182,0;2.3818,-.3797,0;4.9791,-.8835,0;3.25,1.119,0;4.4754,-3.4808,0;5.4829,1.7139,0;2.9766,-2.6126,0;6.9816,.8457,0;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;3.8632,-.8149,0;4.3645,.0504,0;4.9105,-1.9994,0;4.0452,-1.4981,0;5.0477,.2325,0;5.913,-.2688,0;2.381,-.8797,0;5.4118,-1.1341,0;

Duplicates DB09137_m1_p7;DB15779_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.sdf

Formula	C₁₅H₁₈BrN₂O₅
MW	386.22
InChIKey	MHPZZZZLAQGTHT-BYKYRSKZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	0.4399
PSA	108.14
MR	90.278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.01442
PM7_Total_Energy_ev	-4159.39058
PM7_Electronic_Energy_ev	-30576.97416
PM7_Dipole_Debye	15.69344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.49
PM7_LUMO_Energy_ev	1.948
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	394.88
PM7_Electron_Affinity_ev	-1.948
PM7_Ionization_Energy_ev	6.49
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-2.271
PM7_Electronigativity_ev	2.271
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	0.6112160464565063
OPENEYE_Name	2-[[2-(3-bromo-2,4,6-trimethyl-anilino)-2-oxo-ethyl]-(carboxylatomethyl)ammonio]acetate
SMILES	c1c(c(c(c(c1C)Br)C)NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C
Canonical_SMILES	O=C(Nc1c(C)cc(c(c1C)Br)C)C[NH+](CC(=O)O)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)/p-1/fC15H18BrN2O5/h17-18H/q-1
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)/p+1
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:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+OOOO-O-BrHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2485,.119,0;3.9766,-2.6141,0;5.9816,.8471,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;4.1138,-.3822,0;4.4779,-1.7488,0;5.4804,-.0182,0;2.3818,-.3797,0;4.9791,-.8835,0;3.25,1.119,0;4.4754,-3.4808,0;5.4829,1.7139,0;2.9766,-2.6126,0;6.9816,.8457,0;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;3.8632,-.8149,0;4.3645,.0504,0;4.9105,-1.9994,0;4.0452,-1.4981,0;5.0477,.2325,0;5.913,-.2688,0;2.381,-.8797,0;5.4118,-1.1341,0;
Duplicates	DB09137_m1_p7;DB15779_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09137_m1_p7.sdf