CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108547_t0 (9149)

Formula C₁₇H₁₄BrFN₂O₂

MW 377.21

InChIKey YIGJRKCCUZVEJT-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 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8319

PSA 52.9

MR 95.4398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46863

PM7_Total_Energy_ev -3926.75164

PM7_Electronic_Energy_ev -28316.91892

PM7_Dipole_Debye 6.92648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 322.44

PM7_COSMO_Volue_cubic_ang 369.69

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.195352338819453

OPENEYE_Name (8~{R})-8-(3-bromo-4-fluoro-phenyl)-10-hydroxy-5-methyl-2,5-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),9-trien-6-one

SMILES c1cc(c(cc1C2C3=C(CN(C3=O)C)N=C4C2=C(CC4)O)Br)F

Canonical_SMILES CN1CC2=C(C1=O)[C@H](c1ccc(c(c1)Br)F)C1=C(CCC1=N2)O

InChI 1/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,22H,4-5,7H2,1H3

InChI_3D 1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,22H,4-5,7H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:17,1,2,15,14,3,13,4,6,5,11,9,10,16,8,7,12,23,22,18,19,21,20/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11s14;s4s7s8;;s9d11;s12s13s17;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:-3.189,3.29,0;-3.8275,4.0597,0;-4.5213,2.1783,0;-3.5309,2.3502,0;-4.8179,3.8878,0;-5.1698,2.9463,0;-3.2752,.5061,0;-1.5403,.5005,0;-3.2752,-.5047,0;-.5883,.8096,0;-1.5403,-.5004,0;-4.2364,.8185,0;-4.2365,-.8168,0;;-.5885,-.8098,0;-2.4077,1.0082,0;-5.8306,.0007,0;-2.4077,-1.0022,0;-4.8306,.0007,0;-4.5454,1.7696,0;-.2792,1.7606,0;-5.4564,4.6575,0;-6.1551,2.7753,0;-2.6964,3.3755,0;-3.6546,4.5288,0;-4.6922,1.7085,0;-4.0332,-1.2736,0;-4.6695,-1.0668,0;.3716,.3346,0;.3716,-.3346,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-2.0849,1.3901,0;-5.8306,-.4993,0;-5.8306,.5007,0;-6.3306,.0006,0;-.6138,2.1322,0;

Duplicates CHEMBL108547_t0;CHEMBL108658_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.sdf

Formula	C₁₇H₁₄BrFN₂O₂
MW	377.21
InChIKey	YIGJRKCCUZVEJT-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	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8319
PSA	52.9
MR	95.4398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46863
PM7_Total_Energy_ev	-3926.75164
PM7_Electronic_Energy_ev	-28316.91892
PM7_Dipole_Debye	6.92648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	322.44
PM7_COSMO_Volue_cubic_ang	369.69
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.195352338819453
OPENEYE_Name	(8~{R})-8-(3-bromo-4-fluoro-phenyl)-10-hydroxy-5-methyl-2,5-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),9-trien-6-one
SMILES	c1cc(c(cc1C2C3=C(CN(C3=O)C)N=C4C2=C(CC4)O)Br)F
Canonical_SMILES	CN1CC2=C(C1=O)[C@H](c1ccc(c(c1)Br)F)C1=C(CCC1=N2)O
InChI	1/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,22H,4-5,7H2,1H3
InChI_3D	1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,22H,4-5,7H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:17,1,2,15,14,3,13,4,6,5,11,9,10,16,8,7,12,23,22,18,19,21,20/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11s14;s4s7s8;;s9d11;s12s13s17;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:-3.189,3.29,0;-3.8275,4.0597,0;-4.5213,2.1783,0;-3.5309,2.3502,0;-4.8179,3.8878,0;-5.1698,2.9463,0;-3.2752,.5061,0;-1.5403,.5005,0;-3.2752,-.5047,0;-.5883,.8096,0;-1.5403,-.5004,0;-4.2364,.8185,0;-4.2365,-.8168,0;;-.5885,-.8098,0;-2.4077,1.0082,0;-5.8306,.0007,0;-2.4077,-1.0022,0;-4.8306,.0007,0;-4.5454,1.7696,0;-.2792,1.7606,0;-5.4564,4.6575,0;-6.1551,2.7753,0;-2.6964,3.3755,0;-3.6546,4.5288,0;-4.6922,1.7085,0;-4.0332,-1.2736,0;-4.6695,-1.0668,0;.3716,.3346,0;.3716,-.3346,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-2.0849,1.3901,0;-5.8306,-.4993,0;-5.8306,.5007,0;-6.3306,.0006,0;-.6138,2.1322,0;
Duplicates	CHEMBL108547_t0;CHEMBL108658_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t0.sdf