CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191477_p7 (2533810)

Formula C₁₉H₁₈Br₂N₃O

MW 464.18

InChIKey HGUFQKPCYZIOTM-UBJMGBEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 3.9076

PSA 51.62

MR 108.469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.06145

PM7_Total_Energy_ev -3867.06217

PM7_Electronic_Energy_ev -29766.16838

PM7_Dipole_Debye 35.22745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -4.378

PM7_COSMO_Area_square_ang 396.17

PM7_COSMO_Volue_cubic_ang 445.83

PM7_Electron_Affinity_ev 4.378

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 8.916219114567754

OPENEYE_Name 2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxyethyl-methyl-ammonium

SMILES c1cc(ccc1c2c(nc(cn2)OCC[NH2+]C)c3ccc(cc3)Br)Br

Canonical_SMILES C[NH2+]CCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br

InChI 1/C19H17Br2N3O/c1-22-10-11-25-17-12-23-18(13-2-6-15(20)7-3-13)19(24-17)14-4-8-16(21)9-5-14/h2-9,12,22H,10-11H2,1H3/p+1/fC19H18Br2N3O/h22H/q+1

InChI_3D 1S/C19H17Br2N3O/c1-22-10-11-25-17-12-23-18(13-2-6-15(20)7-3-13)19(24-17)14-4-8-16(21)9-5-14/h2-9,12,22H,10-11H2,1H3/p+1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,16,14,15,24,25,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s18;s9d14;d15s16;s17s18;s16s19;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;6.0606,-.5074,0;4.3314,.4976,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;5.196,-.0049,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;5.4472,.4274,0;4.9447,-.4372,0;

Duplicates CHEMBL5191477_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.sdf

Formula	C₁₉H₁₈Br₂N₃O
MW	464.18
InChIKey	HGUFQKPCYZIOTM-UBJMGBEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	3.9076
PSA	51.62
MR	108.469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.06145
PM7_Total_Energy_ev	-3867.06217
PM7_Electronic_Energy_ev	-29766.16838
PM7_Dipole_Debye	35.22745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-4.378
PM7_COSMO_Area_square_ang	396.17
PM7_COSMO_Volue_cubic_ang	445.83
PM7_Electron_Affinity_ev	4.378
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	8.916219114567754
OPENEYE_Name	2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxyethyl-methyl-ammonium
SMILES	c1cc(ccc1c2c(nc(cn2)OCC[NH2+]C)c3ccc(cc3)Br)Br
Canonical_SMILES	C[NH2+]CCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
InChI	1/C19H17Br2N3O/c1-22-10-11-25-17-12-23-18(13-2-6-15(20)7-3-13)19(24-17)14-4-8-16(21)9-5-14/h2-9,12,22H,10-11H2,1H3/p+1/fC19H18Br2N3O/h22H/q+1
InChI_3D	1S/C19H17Br2N3O/c1-22-10-11-25-17-12-23-18(13-2-6-15(20)7-3-13)19(24-17)14-4-8-16(21)9-5-14/h2-9,12,22H,10-11H2,1H3/p+1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,16,14,15,24,25,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s18;s9d14;d15s16;s17s18;s16s19;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;6.0606,-.5074,0;4.3314,.4976,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;5.196,-.0049,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;5.4472,.4274,0;4.9447,-.4372,0;
Duplicates	CHEMBL5191477_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p7.sdf