CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108723_s0_t0 (9344)

Formula C₁₇H₁₄BrFN₂O₃

MW 393.21

InChIKey QFXIUFRNBCMKGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.0683

PSA 62.13

MR 96.5248

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.23334

PM7_Total_Energy_ev -4221.70269

PM7_Electronic_Energy_ev -30858.96379

PM7_Dipole_Debye 6.281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 328.97

PM7_COSMO_Volue_cubic_ang 378.65

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.4361879589296827

OPENEYE_Name (8~{R})-8-(3-bromo-4-fluoro-phenyl)-10-hydroxy-5-methyl-12-oxa-2,5-diazatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),9-trien-6-one

SMILES c1cc(c(cc1C2C3=C(CN(C3=O)C)N=C4C2=C(COC4)O)Br)F

Canonical_SMILES CN1CC2=C(C1=O)[C@H](c1ccc(c(c1)Br)F)C1=C(O)COCC1=N2

InChI 1/C17H14BrFN2O3/c1-21-5-11-16(17(21)23)14(8-2-3-10(19)9(18)4-8)15-12(20-11)6-24-7-13(15)22/h2-4,14,22H,5-7H2,1H3

InChI_3D 1S/C17H14BrFN2O3/c1-21-5-11-16(17(21)23)14(8-2-3-10(19)9(18)4-8)15-12(20-11)6-24-7-13(15)22/h2-4,14,22H,5-7H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:17,1,2,3,13,15,14,4,6,5,9,11,10,16,8,7,12,24,23,18,19,22,20,21/rA:38cCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s4s7s8;;s9d11;s12s13s17;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s22;/rC:3.3859,2.7873,0;4.0255,3.556,0;4.7165,1.6737,0;3.7264,1.847,0;5.0157,3.3827,0;5.3662,2.4407,0;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;2.6012,.5067,0;6.0234,-.505,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;0,-1.0057,0;.8679,1.5078,0;5.6553,4.1514,0;6.3512,2.2682,0;2.8934,2.8735,0;3.8533,4.0254,0;4.8867,1.2036,0;4.8636,-1.57,0;4.2272,-1.7766,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;2.2787,.8888,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;1.3009,1.7578,0;

Duplicates CHEMBL108723_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.sdf

Formula	C₁₇H₁₄BrFN₂O₃
MW	393.21
InChIKey	QFXIUFRNBCMKGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.0683
PSA	62.13
MR	96.5248
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.23334
PM7_Total_Energy_ev	-4221.70269
PM7_Electronic_Energy_ev	-30858.96379
PM7_Dipole_Debye	6.281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	328.97
PM7_COSMO_Volue_cubic_ang	378.65
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.4361879589296827
OPENEYE_Name	(8~{R})-8-(3-bromo-4-fluoro-phenyl)-10-hydroxy-5-methyl-12-oxa-2,5-diazatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),9-trien-6-one
SMILES	c1cc(c(cc1C2C3=C(CN(C3=O)C)N=C4C2=C(COC4)O)Br)F
Canonical_SMILES	CN1CC2=C(C1=O)[C@H](c1ccc(c(c1)Br)F)C1=C(O)COCC1=N2
InChI	1/C17H14BrFN2O3/c1-21-5-11-16(17(21)23)14(8-2-3-10(19)9(18)4-8)15-12(20-11)6-24-7-13(15)22/h2-4,14,22H,5-7H2,1H3
InChI_3D	1S/C17H14BrFN2O3/c1-21-5-11-16(17(21)23)14(8-2-3-10(19)9(18)4-8)15-12(20-11)6-24-7-13(15)22/h2-4,14,22H,5-7H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:17,1,2,3,13,15,14,4,6,5,9,11,10,16,8,7,12,24,23,18,19,22,20,21/rA:38cCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s4s7s8;;s9d11;s12s13s17;d12;s14s15;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s22;/rC:3.3859,2.7873,0;4.0255,3.556,0;4.7165,1.6737,0;3.7264,1.847,0;5.0157,3.3827,0;5.3662,2.4407,0;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;2.6012,.5067,0;6.0234,-.505,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;0,-1.0057,0;.8679,1.5078,0;5.6553,4.1514,0;6.3512,2.2682,0;2.8934,2.8735,0;3.8533,4.0254,0;4.8867,1.2036,0;4.8636,-1.57,0;4.2272,-1.7766,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;2.2787,.8888,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;1.3009,1.7578,0;
Duplicates	CHEMBL108723_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t0.sdf