CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108547_t1 (9150)

Formula C₁₇H₁₄BrFN₂O₂

MW 377.21

InChIKey ZJWUPELQDJKTJG-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 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 2.02

logP 3.265

PSA 54.59

MR 92.563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.11939

PM7_Total_Energy_ev -3926.8776

PM7_Electronic_Energy_ev -28723.31537

PM7_Dipole_Debye 6.43739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 313.66

PM7_COSMO_Volue_cubic_ang 370.91

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.364240736370073

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

SMILES c1cc(c(cc1C2c3c(cn(c3O)C)N=C4C2C(=O)CC4)Br)F

Canonical_SMILES O=C1CCC2=Nc3c([C@@H]([C@H]12)c1ccc(c(c1)Br)F)c(O)n(c3)C

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/h2-3,6-7,14-15,23H,4-5H2,1H3

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/h2-3,6-7,14-15,23H,4-5H2,1H3/t14-,15+/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;;;s7;s8;s8;d7;d9;s10;s11s14;s4s7s8;;s9d11;s12s13s17;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s17;s17;s17;s20;/rC:-1.6153,3.2862,0;-.973,4.0527,0;-.2884,2.168,0;-1.278,2.3447,0;.0165,3.876,0;.3638,2.9328,0;-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;.6587,4.6426,0;1.3483,2.757,0;-2.1075,3.374,0;-1.1437,4.5227,0;-.1198,1.6973,0;-1.9741,.2518,0;-4.391,-1.2923,0;.3716,.3346,0;.3716,-.3346,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-2.7286,1.3916,0;-5.8306,-.4993,0;-5.8306,.5007,0;-6.3306,.0006,0;-5.0344,1.8736,0;

Duplicates CHEMBL108547_t1;CHEMBL108658_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.sdf

Formula	C₁₇H₁₄BrFN₂O₂
MW	377.21
InChIKey	ZJWUPELQDJKTJG-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	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	2.02
logP	3.265
PSA	54.59
MR	92.563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.11939
PM7_Total_Energy_ev	-3926.8776
PM7_Electronic_Energy_ev	-28723.31537
PM7_Dipole_Debye	6.43739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	313.66
PM7_COSMO_Volue_cubic_ang	370.91
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.364240736370073
OPENEYE_Name	(8~{S},9~{S})-8-(3-bromo-4-fluoro-phenyl)-6-hydroxy-5-methyl-2,5-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3,6-trien-10-one
SMILES	c1cc(c(cc1C2c3c(cn(c3O)C)N=C4C2C(=O)CC4)Br)F
Canonical_SMILES	O=C1CCC2=Nc3c([C@@H]([C@H]12)c1ccc(c(c1)Br)F)c(O)n(c3)C
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/h2-3,6-7,14-15,23H,4-5H2,1H3
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/h2-3,6-7,14-15,23H,4-5H2,1H3/t14-,15+/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;;;s7;s8;s8;d7;d9;s10;s11s14;s4s7s8;;s9d11;s12s13s17;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s17;s17;s17;s20;/rC:-1.6153,3.2862,0;-.973,4.0527,0;-.2884,2.168,0;-1.278,2.3447,0;.0165,3.876,0;.3638,2.9328,0;-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;.6587,4.6426,0;1.3483,2.757,0;-2.1075,3.374,0;-1.1437,4.5227,0;-.1198,1.6973,0;-1.9741,.2518,0;-4.391,-1.2923,0;.3716,.3346,0;.3716,-.3346,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-2.7286,1.3916,0;-5.8306,-.4993,0;-5.8306,.5007,0;-6.3306,.0006,0;-5.0344,1.8736,0;
Duplicates	CHEMBL108547_t1;CHEMBL108658_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108547_t1.sdf