CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107888_t1 (8443)

Formula C₁₆H₁₁BrFNO₃

MW 364.17

InChIKey HOWKRWJBPYAAPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

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 2.03

logP 3.5195

PSA 62.8

MR 85.577

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.80012

PM7_Total_Energy_ev -3872.04107

PM7_Electronic_Energy_ev -26416.74038

PM7_Dipole_Debye 3.39467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 298.07

PM7_COSMO_Volue_cubic_ang 342.67

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.7146635946040236

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

SMILES c1cc(c(cc1C2C3C(=Nc4c2c(oc4)O)CCC3=O)Br)F

Canonical_SMILES O=C1CCC2=Nc3c([C@H]([C@H]12)c1ccc(c(c1)Br)F)c(O)oc3

InChI 1/C16H11BrFNO3/c17-8-5-7(1-2-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5-6,13-14,21H,3-4H2

InChI_3D 1S/C16H11BrFNO3/c17-8-5-7(1-2-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5-6,13-14,21H,3-4H2/t13-,14-/m0/s1

AuxInfo 1/0/N:1,2,13,15,3,14,4,6,5,9,11,12,16,7,8,10,22,21,17,18,20,19/rA:33cCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;d8;s8;s7;s9;d11;s12s13;s4s7s8;d9s11;d12;s10s14;s10;s5;s6;s1;s2;s3;s7;s13;s13;s14;s15;s15;s16;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;-1.5403,.5005,0;-3.2752,.5061,0;-1.5403,-.5004,0;-4.2364,.8185,0;-3.2752,-.5047,0;-.5883,.8096,0;-.5885,-.8098,0;-4.2365,-.8168,0;;-2.4077,1.0082,0;-2.4077,-1.0022,0;-.2792,1.7606,0;-4.8306,.0007,0;-4.5454,1.7696,0;.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;-.1555,-1.0599,0;-.7919,-1.2665,0;-4.391,-1.2923,0;.3716,.3346,0;.3716,-.3346,0;-2.7286,1.3916,0;-5.0344,1.8736,0;

Duplicates CHEMBL107888_t1;CHEMBL322303_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.sdf

Formula	C₁₆H₁₁BrFNO₃
MW	364.17
InChIKey	HOWKRWJBPYAAPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
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	2.03
logP	3.5195
PSA	62.8
MR	85.577
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.80012
PM7_Total_Energy_ev	-3872.04107
PM7_Electronic_Energy_ev	-26416.74038
PM7_Dipole_Debye	3.39467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	298.07
PM7_COSMO_Volue_cubic_ang	342.67
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.7146635946040236
OPENEYE_Name	(8~{R},9~{S})-8-(3-bromo-4-fluoro-phenyl)-6-hydroxy-5-oxa-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1,3,6-trien-10-one
SMILES	c1cc(c(cc1C2C3C(=Nc4c2c(oc4)O)CCC3=O)Br)F
Canonical_SMILES	O=C1CCC2=Nc3c([C@H]([C@H]12)c1ccc(c(c1)Br)F)c(O)oc3
InChI	1/C16H11BrFNO3/c17-8-5-7(1-2-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5-6,13-14,21H,3-4H2
InChI_3D	1S/C16H11BrFNO3/c17-8-5-7(1-2-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5-6,13-14,21H,3-4H2/t13-,14-/m0/s1
AuxInfo	1/0/N:1,2,13,15,3,14,4,6,5,9,11,12,16,7,8,10,22,21,17,18,20,19/rA:33cCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;d8;s8;s7;s9;d11;s12s13;s4s7s8;d9s11;d12;s10s14;s10;s5;s6;s1;s2;s3;s7;s13;s13;s14;s15;s15;s16;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;-1.5403,.5005,0;-3.2752,.5061,0;-1.5403,-.5004,0;-4.2364,.8185,0;-3.2752,-.5047,0;-.5883,.8096,0;-.5885,-.8098,0;-4.2365,-.8168,0;;-2.4077,1.0082,0;-2.4077,-1.0022,0;-.2792,1.7606,0;-4.8306,.0007,0;-4.5454,1.7696,0;.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;-.1555,-1.0599,0;-.7919,-1.2665,0;-4.391,-1.2923,0;.3716,.3346,0;.3716,-.3346,0;-2.7286,1.3916,0;-5.0344,1.8736,0;
Duplicates	CHEMBL107888_t1;CHEMBL322303_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107888_t1.sdf