CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108723_s0_t1 (9345)

Formula C₁₇H₁₄BrFN₂O₃

MW 393.21

InChIKey IPGYASWXSKQTJH-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 2

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 1.59

logP 2.5014

PSA 63.82

MR 93.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.95945

PM7_Total_Energy_ev -4221.73511

PM7_Electronic_Energy_ev -30910.03354

PM7_Dipole_Debye 5.79722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 326.86

PM7_COSMO_Volue_cubic_ang 378.35

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.3459024454920447

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

SMILES c1cc(c(cc1C2c3c(cn(c3O)C)N=C4C2C(=O)COC4)Br)F

Canonical_SMILES O=C1COCC2=Nc3c([C@@H]([C@@H]12)c1ccc(c(c1)Br)F)c(O)n(c3)C

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

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/h2-5,14-15,23H,6-7H2,1H3/t14-,15-/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;;;s7;s8;s8;d7;d9;s10;s11;s4s7s8;;s9d11;s12s13s17;s12;s14s15;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s17;s17;s17;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;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;-.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;2.9227,.8897,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;4.4062,1.6334,0;

Duplicates CHEMBL108723_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.sdf

Formula	C₁₇H₁₄BrFN₂O₃
MW	393.21
InChIKey	IPGYASWXSKQTJH-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	2
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	1.59
logP	2.5014
PSA	63.82
MR	93.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.95945
PM7_Total_Energy_ev	-4221.73511
PM7_Electronic_Energy_ev	-30910.03354
PM7_Dipole_Debye	5.79722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	326.86
PM7_COSMO_Volue_cubic_ang	378.35
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.3459024454920447
OPENEYE_Name	(8~{S},9~{R})-8-(3-bromo-4-fluoro-phenyl)-6-hydroxy-5-methyl-12-oxa-2,5-diazatricyclo[7.4.0.0^{3,7}]trideca-1,3,6-trien-10-one
SMILES	c1cc(c(cc1C2c3c(cn(c3O)C)N=C4C2C(=O)COC4)Br)F
Canonical_SMILES	O=C1COCC2=Nc3c([C@@H]([C@@H]12)c1ccc(c(c1)Br)F)c(O)n(c3)C
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/h2-5,14-15,23H,6-7H2,1H3
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/h2-5,14-15,23H,6-7H2,1H3/t14-,15-/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;;;s7;s8;s8;d7;d9;s10;s11;s4s7s8;;s9d11;s12s13s17;s12;s14s15;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s17;s17;s17;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;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;-.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;2.9227,.8897,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;4.4062,1.6334,0;
Duplicates	CHEMBL108723_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108723_s0_t1.sdf