CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108029_t1 (8591)

Formula C₁₇H₁₄BrFN₂O₂

MW 377.21

InChIKey GEJNKSUVEGWNEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.6447

PSA 65.45

MR 92.4687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.99877

PM7_Total_Energy_ev -3927.15328

PM7_Electronic_Energy_ev -28478.84827

PM7_Dipole_Debye 3.70342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 314.98

PM7_COSMO_Volue_cubic_ang 365.09

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.3592866399622996

OPENEYE_Name (8~{a}~{R},9~{S})-9-(3-bromo-4-fluoro-phenyl)-1-hydroxy-2,5,6,7,8~{a},9-hexahydropyrrolo[3,4-b]quinolin-8-one

SMILES c1cc(c(cc1C2c3c(c[nH]c3O)N=C4C2C(=O)CCC4)Br)F

Canonical_SMILES O=C1CCCC2=Nc3c([C@@H]([C@@H]12)c1ccc(c(c1)Br)F)c(O)[nH]c3

InChI 1/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-7,14-15,20,23H,1-3H2

InChI_3D 1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-7,14-15,20,23H,1-3H2/t14-,15-/m1/s1

AuxInfo 1/0/N:16,15,14,1,2,3,13,4,6,5,11,9,10,17,8,7,12,23,22,19,18,21,20/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s8;d7;d9;s10;s11;s14s15;s4s7s8;s9d11;s12s13;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;1.4724,1.844,0;.1791,3.3763,0;1.1672,3.561,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;.8679,.5078,0;1.7371,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;-.4692,4.1377,0;1.5051,4.5022,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;2.1696,-.2484,0;4.585,-1.7955,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.9227,.8897,0;5.5234,-.5049,0;4.4062,1.6334,0;

Duplicates CHEMBL108029_t1;CHEMBL323460_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.sdf

Formula	C₁₇H₁₄BrFN₂O₂
MW	377.21
InChIKey	GEJNKSUVEGWNEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.6447
PSA	65.45
MR	92.4687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.99877
PM7_Total_Energy_ev	-3927.15328
PM7_Electronic_Energy_ev	-28478.84827
PM7_Dipole_Debye	3.70342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	314.98
PM7_COSMO_Volue_cubic_ang	365.09
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.3592866399622996
OPENEYE_Name	(8~{a}~{R},9~{S})-9-(3-bromo-4-fluoro-phenyl)-1-hydroxy-2,5,6,7,8~{a},9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILES	c1cc(c(cc1C2c3c(c[nH]c3O)N=C4C2C(=O)CCC4)Br)F
Canonical_SMILES	O=C1CCCC2=Nc3c([C@@H]([C@@H]12)c1ccc(c(c1)Br)F)c(O)[nH]c3
InChI	1/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-7,14-15,20,23H,1-3H2
InChI_3D	1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-7,14-15,20,23H,1-3H2/t14-,15-/m1/s1
AuxInfo	1/0/N:16,15,14,1,2,3,13,4,6,5,11,9,10,17,8,7,12,23,22,19,18,21,20/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s8;d7;d9;s10;s11;s14s15;s4s7s8;s9d11;s12s13;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;1.4724,1.844,0;.1791,3.3763,0;1.1672,3.561,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;.8679,.5078,0;1.7371,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;-.4692,4.1377,0;1.5051,4.5022,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;2.1696,-.2484,0;4.585,-1.7955,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.9227,.8897,0;5.5234,-.5049,0;4.4062,1.6334,0;
Duplicates	CHEMBL108029_t1;CHEMBL323460_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t1.sdf