CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07491 (6940)

Formula C₈H₄Br₃NO₄

MW 417.84

InChIKey KGKQFJKPOZCZLD-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.5339

PSA 100.62

MR 67.865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.39808

PM7_Total_Energy_ev -3071.28653

PM7_Electronic_Energy_ev -16995.459

PM7_Dipole_Debye 3.95108

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 250.52

PM7_COSMO_Volue_cubic_ang 281.47

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.793227722772277

OPENEYE_Name 5-amino-2,4,6-tribromo-benzene-1,3-dicarboxylic acid

SMILES c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O

Canonical_SMILES OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br

InChI 1/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,14,15,16,9,10,12,11,13/E:(1,2)(4,5)(7,8)(10,11)(13,14,15,16)/gE:(1,2)/F:1,2,4,5,6,3,7,8,14,15,16,9,12,10,13,11/E:(1,2)(4,5)(7,8)(10,11)(13,15)(14,16)/rA:20nCCCCCCCCNOOOOBrBrBrHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;d7;d8;s7;s8;s4;s5;s6;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.7365,2.5001,0;2.1673,1.7489,0;.866,-2,0;-3.0333,1.7463,0;

Duplicates DB07491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.sdf

Formula	C₈H₄Br₃NO₄
MW	417.84
InChIKey	KGKQFJKPOZCZLD-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.5339
PSA	100.62
MR	67.865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.39808
PM7_Total_Energy_ev	-3071.28653
PM7_Electronic_Energy_ev	-16995.459
PM7_Dipole_Debye	3.95108
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	250.52
PM7_COSMO_Volue_cubic_ang	281.47
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.793227722772277
OPENEYE_Name	5-amino-2,4,6-tribromo-benzene-1,3-dicarboxylic acid
SMILES	c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O
Canonical_SMILES	OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br
InChI	1/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,14,15,16,9,10,12,11,13/E:(1,2)(4,5)(7,8)(10,11)(13,14,15,16)/gE:(1,2)/F:1,2,4,5,6,3,7,8,14,15,16,9,12,10,13,11/E:(1,2)(4,5)(7,8)(10,11)(13,15)(14,16)/rA:20nCCCCCCCCNOOOOBrBrBrHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;d7;d8;s7;s8;s4;s5;s6;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.7365,2.5001,0;2.1673,1.7489,0;.866,-2,0;-3.0333,1.7463,0;
Duplicates	DB07491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07491.sdf