CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191477_p0 (2533809)

Formula C₁₉H₁₇Br₂N₃O

MW 463.17

InChIKey HGUFQKPCYZIOTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.3247

PSA 47.04

MR 107.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.39522

PM7_Total_Energy_ev -3860.31605

PM7_Electronic_Energy_ev -29386.90587

PM7_Dipole_Debye 3.8999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 392.94

PM7_COSMO_Volue_cubic_ang 439.93

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.3829974448959486

OPENEYE_Name 2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxy-~{N}-methyl-ethanamine

SMILES c1cc(ccc1c2c(nc(cn2)OCCNC)c3ccc(cc3)Br)Br

Canonical_SMILES CNCCOc1cnc(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

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

AuxInfo 1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHH/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;/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;3.4784,5.0001,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6109,4.5026,0;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;3.7272,4.5663,0;3.2297,5.4338,0;3.9121,5.2488,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;2.1786,4.7538,0;

Duplicates CHEMBL5191477_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.sdf

Formula	C₁₉H₁₇Br₂N₃O
MW	463.17
InChIKey	HGUFQKPCYZIOTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.3247
PSA	47.04
MR	107.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.39522
PM7_Total_Energy_ev	-3860.31605
PM7_Electronic_Energy_ev	-29386.90587
PM7_Dipole_Debye	3.8999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	392.94
PM7_COSMO_Volue_cubic_ang	439.93
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.3829974448959486
OPENEYE_Name	2-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxy-~{N}-methyl-ethanamine
SMILES	c1cc(ccc1c2c(nc(cn2)OCCNC)c3ccc(cc3)Br)Br
Canonical_SMILES	CNCCOc1cnc(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
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
AuxInfo	1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHH/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;/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;3.4784,5.0001,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6109,4.5026,0;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;3.7272,4.5663,0;3.2297,5.4338,0;3.9121,5.2488,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;2.1786,4.7538,0;
Duplicates	CHEMBL5191477_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191477_p0.sdf