CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109412_s0_t0 (10110)

Formula C₁₇H₁₃BrFNO₃S

MW 410.26

InChIKey SBEMSACUKYANAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

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 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.9743

PSA 84.19

MR 97.3048

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.58071

PM7_Total_Energy_ev -4199.18034

PM7_Electronic_Energy_ev -30729.46953

PM7_Dipole_Debye 6.23638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 333.02

PM7_COSMO_Volue_cubic_ang 390.12

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.583560964083176

OPENEYE_Name (9~{R})-9-(3-bromo-4-fluoro-phenyl)-11-hydroxy-5-oxa-13-thia-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),10-trien-7-one

SMILES c1cc(c(cc1C2C3=C(COCC3=O)N=C4C2=C(CSC4)O)Br)F

Canonical_SMILES O=C1COCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)CSCC1=N2

InChI 1/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,15,22H,4-7H2

InChI_3D 1S/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,15,22H,4-7H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,22,18,19,21,20,23/rA:37cCCCCCCCCCCCCCCCCCNOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;d12;s13s16;s10;s5;s14s15;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:.4868,1.667,0;-.1623,2.4278,0;1.81,2.7894,0;1.4712,1.843,0;.1766,3.3742,0;1.1644,3.5598,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;4.3415,.5093,0;3.4738,-1.0059,0;.8679,.5078,0;.8679,-1.5034,0;5.2154,.0028,0;4.3422,-1.5069,0;;2.6012,.5067,0;2.6038,-1.5045,0;.8679,1.5078,0;0,-1.0056,0;4.3398,1.5093,0;-.4725,4.1349,0;5.2158,-1.0053,0;1.5015,4.5012,0;.3183,1.1963,0;-.6541,2.3377,0;2.3022,2.8773,0;1.1888,-1.8869,0;.5468,-1.8867,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.4922,-.0878,0;-.1728,.4692,0;2.922,.8902,0;3.9063,1.7585,0;

Duplicates CHEMBL109412_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.sdf

Formula	C₁₇H₁₃BrFNO₃S
MW	410.26
InChIKey	SBEMSACUKYANAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
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	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.9743
PSA	84.19
MR	97.3048
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.58071
PM7_Total_Energy_ev	-4199.18034
PM7_Electronic_Energy_ev	-30729.46953
PM7_Dipole_Debye	6.23638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	333.02
PM7_COSMO_Volue_cubic_ang	390.12
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.583560964083176
OPENEYE_Name	(9~{R})-9-(3-bromo-4-fluoro-phenyl)-11-hydroxy-5-oxa-13-thia-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),10-trien-7-one
SMILES	c1cc(c(cc1C2C3=C(COCC3=O)N=C4C2=C(CSC4)O)Br)F
Canonical_SMILES	O=C1COCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)CSCC1=N2
InChI	1/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,15,22H,4-7H2
InChI_3D	1S/C17H13BrFNO3S/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-5-13(16)21)20-12-6-24-7-14(22)17(12)15/h1-3,15,22H,4-7H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,13,16,15,14,4,6,5,9,11,12,10,17,7,8,24,22,18,19,21,20,23/rA:37cCCCCCCCCCCCCCCCCCNOOOFSBrHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;d12;s13s16;s10;s5;s14s15;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:.4868,1.667,0;-.1623,2.4278,0;1.81,2.7894,0;1.4712,1.843,0;.1766,3.3742,0;1.1644,3.5598,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;4.3415,.5093,0;3.4738,-1.0059,0;.8679,.5078,0;.8679,-1.5034,0;5.2154,.0028,0;4.3422,-1.5069,0;;2.6012,.5067,0;2.6038,-1.5045,0;.8679,1.5078,0;0,-1.0056,0;4.3398,1.5093,0;-.4725,4.1349,0;5.2158,-1.0053,0;1.5015,4.5012,0;.3183,1.1963,0;-.6541,2.3377,0;2.3022,2.8773,0;1.1888,-1.8869,0;.5468,-1.8867,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.4922,-.0878,0;-.1728,.4692,0;2.922,.8902,0;3.9063,1.7585,0;
Duplicates	CHEMBL109412_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109412_s0_t0.sdf