CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194238_p0 (2536833)

Formula C₂₃H₂₃Br₂N₃O

MW 517.26

InChIKey YTHXQUMIYFVOHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.44

logP 6.9322

PSA 61.03

MR 124.231

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.56526

PM7_Total_Energy_ev -4433.41274

PM7_Electronic_Energy_ev -37381.04962

PM7_Dipole_Debye 3.27888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 442.07

PM7_COSMO_Volue_cubic_ang 510.33

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.373595107692308

OPENEYE_Name 4-[[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxymethyl]cyclohexanamine

SMILES c1cc(ccc1c2c(nc(cn2)OCC3CCC(CC3)N)c4ccc(cc4)Br)Br

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)COc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br

InChI 1/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2

InChI_3D 1S/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/t15-,20+

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,19,20,9,23,21,10,11,12,13,22,16,14,15,28,29,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s19s20;s21;s9d14;d15s16;s22;s16s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s26;/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;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;3.9054,5.7902,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,7.5402,0;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;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;4.3982,5.8751,0;3.1052,2.5011,0;2.1052,2.504,0;3.4723,7.7901,0;4.3384,7.7902,0;

Duplicates CHEMBL5194238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.sdf

Formula	C₂₃H₂₃Br₂N₃O
MW	517.26
InChIKey	YTHXQUMIYFVOHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.44
logP	6.9322
PSA	61.03
MR	124.231
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.56526
PM7_Total_Energy_ev	-4433.41274
PM7_Electronic_Energy_ev	-37381.04962
PM7_Dipole_Debye	3.27888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	442.07
PM7_COSMO_Volue_cubic_ang	510.33
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.373595107692308
OPENEYE_Name	4-[[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxymethyl]cyclohexanamine
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CCC(CC3)N)c4ccc(cc4)Br)Br
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)COc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
InChI	1/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2
InChI_3D	1S/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/t15-,20+
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,19,20,9,23,21,10,11,12,13,22,16,14,15,28,29,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s19s20;s21;s9d14;d15s16;s22;s16s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s26;/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;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;3.9054,5.7902,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,7.5402,0;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;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;4.3982,5.8751,0;3.1052,2.5011,0;2.1052,2.504,0;3.4723,7.7901,0;4.3384,7.7902,0;
Duplicates	CHEMBL5194238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p0.sdf